data_27797 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27797 _Entry.Title ; Chemical Shift Assignments for alpha-synuclein homogeneously modified with CEL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-21 _Entry.Accession_date 2019-02-21 _Entry.Last_release_date 2019-02-21 _Entry.Original_release_date 2019-02-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Laura Marino . . . . 27797 2 Miquel Adrover . . . . 27797 3 Bartolom Vilanova . . . . 27797 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of the Balearic Islands' . 27797 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27797 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 399 27797 '15N chemical shifts' 133 27797 '1H chemical shifts' 284 27797 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-07-24 . original BMRB . 27797 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18857 'alpha-synuclein at different pH and temperature' 27797 BMRB 27796 'native alpha-synuclein' 27797 BMRB 6968 'intrinsically disordered alpha-synuclein' 27797 PDB 6FLT 'Structure of alpha-synuclein fibrils' 27797 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 27797 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1039/D0SC00906G _Citation.Full_citation . _Citation.Title ; Unravelling the effect of N(epsilon)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of alpha-synuclein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical Science' _Citation.Journal_volume 11 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3332 _Citation.Page_last 3344 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Laura Marino . . . . 27797 1 2 Rafael Ramis . . . . 27797 1 3 Rodrigo Casasnovas . . . . 27797 1 4 Joaquin Ortega-Castro . . . . 27797 1 5 Bartolome Vilanova . . . . 27797 1 6 Juan Frau . . . . 27797 1 7 Miquel Adrover . . . . 27797 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Aggregation 27797 1 Alpha-synuclein 27797 1 Conformation 27797 1 Glycation 27797 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27797 _Assembly.ID 1 _Assembly.Name 'aS CEL' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 15772 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 alpha-synuclein 1 $aS_CEL A . yes 'intrinsically disordered' no no . . . 27797 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_aS_CEL _Entity.Sf_category entity _Entity.Sf_framecode aS_CEL _Entity.Entry_ID 27797 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name aS_CEL _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDVFMXGLSXAXEGVVAAAE XTXQGVAEAAGXTXEGVLYV GSXTXEGVVHGVATVAEXTX EQVTNVGGAVVTGVTAVAQX TVEGAGSIAAATGFVXXDQL GXNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'All the 15 Lys residues and the N-terminal amino group have been replaced by CEL' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The modified residue CEL correspond the ligand ID: RF9. N(epsilon)-(1-carboxyethyl)lysine (CEL). It is one of the main Advanced Glycation End-Products formed in presence of methylglyoxal. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; This sequence results from a non-enzymatic post-translational modification that involves the formation of a non-natural protein with potential toxicity ; 27797 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27797 1 2 . ASP . 27797 1 3 . VAL . 27797 1 4 . PHE . 27797 1 5 . MET . 27797 1 6 . RF9 . 27797 1 7 . GLY . 27797 1 8 . LEU . 27797 1 9 . SER . 27797 1 10 . RF9 . 27797 1 11 . ALA . 27797 1 12 . RF9 . 27797 1 13 . GLU . 27797 1 14 . GLY . 27797 1 15 . VAL . 27797 1 16 . VAL . 27797 1 17 . ALA . 27797 1 18 . ALA . 27797 1 19 . ALA . 27797 1 20 . GLU . 27797 1 21 . RF9 . 27797 1 22 . THR . 27797 1 23 . RF9 . 27797 1 24 . GLN . 27797 1 25 . GLY . 27797 1 26 . VAL . 27797 1 27 . ALA . 27797 1 28 . GLU . 27797 1 29 . ALA . 27797 1 30 . ALA . 27797 1 31 . GLY . 27797 1 32 . RF9 . 27797 1 33 . THR . 27797 1 34 . RF9 . 27797 1 35 . GLU . 27797 1 36 . GLY . 27797 1 37 . VAL . 27797 1 38 . LEU . 27797 1 39 . TYR . 27797 1 40 . VAL . 27797 1 41 . GLY . 27797 1 42 . SER . 27797 1 43 . RF9 . 27797 1 44 . THR . 27797 1 45 . RF9 . 27797 1 46 . GLU . 27797 1 47 . GLY . 27797 1 48 . VAL . 27797 1 49 . VAL . 27797 1 50 . HIS . 27797 1 51 . GLY . 27797 1 52 . VAL . 27797 1 53 . ALA . 27797 1 54 . THR . 27797 1 55 . VAL . 27797 1 56 . ALA . 27797 1 57 . GLU . 27797 1 58 . RF9 . 27797 1 59 . THR . 27797 1 60 . RF9 . 27797 1 61 . GLU . 27797 1 62 . GLN . 27797 1 63 . VAL . 27797 1 64 . THR . 27797 1 65 . ASN . 27797 1 66 . VAL . 27797 1 67 . GLY . 27797 1 68 . GLY . 27797 1 69 . ALA . 27797 1 70 . VAL . 27797 1 71 . VAL . 27797 1 72 . THR . 27797 1 73 . GLY . 27797 1 74 . VAL . 27797 1 75 . THR . 27797 1 76 . ALA . 27797 1 77 . VAL . 27797 1 78 . ALA . 27797 1 79 . GLN . 27797 1 80 . RF9 . 27797 1 81 . THR . 27797 1 82 . VAL . 27797 1 83 . GLU . 27797 1 84 . GLY . 27797 1 85 . ALA . 27797 1 86 . GLY . 27797 1 87 . SER . 27797 1 88 . ILE . 27797 1 89 . ALA . 27797 1 90 . ALA . 27797 1 91 . ALA . 27797 1 92 . THR . 27797 1 93 . GLY . 27797 1 94 . PHE . 27797 1 95 . VAL . 27797 1 96 . RF9 . 27797 1 97 . RF9 . 27797 1 98 . ASP . 27797 1 99 . GLN . 27797 1 100 . LEU . 27797 1 101 . GLY . 27797 1 102 . RF9 . 27797 1 103 . ASN . 27797 1 104 . GLU . 27797 1 105 . GLU . 27797 1 106 . GLY . 27797 1 107 . ALA . 27797 1 108 . PRO . 27797 1 109 . GLN . 27797 1 110 . GLU . 27797 1 111 . GLY . 27797 1 112 . ILE . 27797 1 113 . LEU . 27797 1 114 . GLU . 27797 1 115 . ASP . 27797 1 116 . MET . 27797 1 117 . PRO . 27797 1 118 . VAL . 27797 1 119 . ASP . 27797 1 120 . PRO . 27797 1 121 . ASP . 27797 1 122 . ASN . 27797 1 123 . GLU . 27797 1 124 . ALA . 27797 1 125 . TYR . 27797 1 126 . GLU . 27797 1 127 . MET . 27797 1 128 . PRO . 27797 1 129 . SER . 27797 1 130 . GLU . 27797 1 131 . GLU . 27797 1 132 . GLY . 27797 1 133 . TYR . 27797 1 134 . GLN . 27797 1 135 . ASP . 27797 1 136 . TYR . 27797 1 137 . GLU . 27797 1 138 . PRO . 27797 1 139 . GLU . 27797 1 140 . ALA . 27797 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27797 1 . ASP 2 2 27797 1 . VAL 3 3 27797 1 . PHE 4 4 27797 1 . MET 5 5 27797 1 . RF9 6 6 27797 1 . GLY 7 7 27797 1 . LEU 8 8 27797 1 . SER 9 9 27797 1 . RF9 10 10 27797 1 . ALA 11 11 27797 1 . RF9 12 12 27797 1 . GLU 13 13 27797 1 . GLY 14 14 27797 1 . VAL 15 15 27797 1 . VAL 16 16 27797 1 . ALA 17 17 27797 1 . ALA 18 18 27797 1 . ALA 19 19 27797 1 . GLU 20 20 27797 1 . RF9 21 21 27797 1 . THR 22 22 27797 1 . RF9 23 23 27797 1 . GLN 24 24 27797 1 . GLY 25 25 27797 1 . VAL 26 26 27797 1 . ALA 27 27 27797 1 . GLU 28 28 27797 1 . ALA 29 29 27797 1 . ALA 30 30 27797 1 . GLY 31 31 27797 1 . RF9 32 32 27797 1 . THR 33 33 27797 1 . RF9 34 34 27797 1 . GLU 35 35 27797 1 . GLY 36 36 27797 1 . VAL 37 37 27797 1 . LEU 38 38 27797 1 . TYR 39 39 27797 1 . VAL 40 40 27797 1 . GLY 41 41 27797 1 . SER 42 42 27797 1 . RF9 43 43 27797 1 . THR 44 44 27797 1 . RF9 45 45 27797 1 . GLU 46 46 27797 1 . GLY 47 47 27797 1 . VAL 48 48 27797 1 . VAL 49 49 27797 1 . HIS 50 50 27797 1 . GLY 51 51 27797 1 . VAL 52 52 27797 1 . ALA 53 53 27797 1 . THR 54 54 27797 1 . VAL 55 55 27797 1 . ALA 56 56 27797 1 . GLU 57 57 27797 1 . RF9 58 58 27797 1 . THR 59 59 27797 1 . RF9 60 60 27797 1 . GLU 61 61 27797 1 . GLN 62 62 27797 1 . VAL 63 63 27797 1 . THR 64 64 27797 1 . ASN 65 65 27797 1 . VAL 66 66 27797 1 . GLY 67 67 27797 1 . GLY 68 68 27797 1 . ALA 69 69 27797 1 . VAL 70 70 27797 1 . VAL 71 71 27797 1 . THR 72 72 27797 1 . GLY 73 73 27797 1 . VAL 74 74 27797 1 . THR 75 75 27797 1 . ALA 76 76 27797 1 . VAL 77 77 27797 1 . ALA 78 78 27797 1 . GLN 79 79 27797 1 . RF9 80 80 27797 1 . THR 81 81 27797 1 . VAL 82 82 27797 1 . GLU 83 83 27797 1 . GLY 84 84 27797 1 . ALA 85 85 27797 1 . GLY 86 86 27797 1 . SER 87 87 27797 1 . ILE 88 88 27797 1 . ALA 89 89 27797 1 . ALA 90 90 27797 1 . ALA 91 91 27797 1 . THR 92 92 27797 1 . GLY 93 93 27797 1 . PHE 94 94 27797 1 . VAL 95 95 27797 1 . RF9 96 96 27797 1 . RF9 97 97 27797 1 . ASP 98 98 27797 1 . GLN 99 99 27797 1 . LEU 100 100 27797 1 . GLY 101 101 27797 1 . RF9 102 102 27797 1 . ASN 103 103 27797 1 . GLU 104 104 27797 1 . GLU 105 105 27797 1 . GLY 106 106 27797 1 . ALA 107 107 27797 1 . PRO 108 108 27797 1 . GLN 109 109 27797 1 . GLU 110 110 27797 1 . GLY 111 111 27797 1 . ILE 112 112 27797 1 . LEU 113 113 27797 1 . GLU 114 114 27797 1 . ASP 115 115 27797 1 . MET 116 116 27797 1 . PRO 117 117 27797 1 . VAL 118 118 27797 1 . ASP 119 119 27797 1 . PRO 120 120 27797 1 . ASP 121 121 27797 1 . ASN 122 122 27797 1 . GLU 123 123 27797 1 . ALA 124 124 27797 1 . TYR 125 125 27797 1 . GLU 126 126 27797 1 . MET 127 127 27797 1 . PRO 128 128 27797 1 . SER 129 129 27797 1 . GLU 130 130 27797 1 . GLU 131 131 27797 1 . GLY 132 132 27797 1 . TYR 133 133 27797 1 . GLN 134 134 27797 1 . ASP 135 135 27797 1 . TYR 136 136 27797 1 . GLU 137 137 27797 1 . PRO 138 138 27797 1 . GLU 139 139 27797 1 . ALA 140 140 27797 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27797 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $aS_CEL . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27797 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27797 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $aS_CEL . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pT7-7 . . . 27797 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RF9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RF9 _Chem_comp.Entry_ID 27797 _Chem_comp.ID RF9 _Chem_comp.Provenance PDB _Chem_comp.Name N~6~-[(1R)-1-carboxyethyl]-L-lysine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code RF9 _Chem_comp.PDB_code RF9 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-02-06 _Chem_comp.Modified_date 2019-02-06 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RF9 _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H18 N2 O4' _Chem_comp.Formula_weight 218.250 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6NVA _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.7 27797 RF9 C[C@@H](NCCCC[C@H](N)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.385 27797 RF9 C[C@H](C(=O)O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 27797 RF9 C[CH](NCCCC[CH](N)C(O)=O)C(O)=O SMILES CACTVS 3.385 27797 RF9 InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 InChI InChI 1.03 27797 RF9 NC(CCCCNC(C)C(O)=O)C(O)=O SMILES ACDLabs 12.01 27797 RF9 XCYPSOHOIAZISD-RQJHMYQMSA-N InChIKey InChI 1.03 27797 RF9 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2~{S})-2-azanyl-6-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 27797 RF9 N~6~-[(1R)-1-carboxyethyl]-L-lysine 'SYSTEMATIC NAME' ACDLabs 12.01 27797 RF9 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N1 . N . . N 0 . . . 1 no no . . . . -24.326 . -22.525 . 14.820 . 3.741 -0.583 -1.708 1 . 27797 RF9 CA CA CA C1 . C . . S 0 . . . 1 no no . . . . -24.351 . -22.222 . 16.265 . 3.711 0.259 -0.505 2 . 27797 RF9 C C C C2 . C . . N 0 . . . 1 no no . . . . -23.291 . -23.096 . 16.899 . 4.948 0.005 0.318 3 . 27797 RF9 CB CB CB C3 . C . . N 0 . . . 1 no no . . . . -25.737 . -22.477 . 16.867 . 2.469 -0.077 0.322 4 . 27797 RF9 CG CG CG C4 . C . . N 0 . . . 1 no no . . . . -25.628 . -22.821 . 18.353 . 1.213 0.298 -0.467 5 . 27797 RF9 CD CD CD C5 . C . . N 0 . . . 1 no no . . . . -26.723 . -22.237 . 19.238 . -0.029 -0.039 0.361 6 . 27797 RF9 CE CE CE C6 . C . . N 0 . . . 1 no no . . . . -27.811 . -23.218 . 19.646 . -1.285 0.337 -0.428 7 . 27797 RF9 NZ NZ NZ N2 . N . . N 0 . . . 1 no no . . . . -27.758 . -23.484 . 21.097 . -2.477 0.014 0.366 8 . 27797 RF9 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -23.308 . -24.328 . 16.695 . 5.578 -1.014 0.161 9 . 27797 RF9 C1 C1 C1 C7 . C . . N 0 . . . 1 no no . . . . -28.522 . -22.281 . 23.108 . -4.033 1.838 -0.132 10 . 27797 RF9 CX1 CX1 CX1 C8 . C . . R 0 . . . 1 no no . . . . -28.956 . -23.053 . 21.861 . -3.705 0.361 -0.361 11 . 27797 RF9 CX2 CX2 CX2 C9 . C . . N 0 . . . 1 no no . . . . -29.820 . -24.180 . 22.353 . -4.844 -0.490 0.139 12 . 27797 RF9 O3 O3 O3 O2 . O . . N 0 . . . 1 no no . . . . -30.482 . -24.833 . 21.509 . -4.652 -1.303 1.012 13 . 27797 RF9 O2 O2 O2 O3 . O . . N 0 . . . 1 no no . . . . -29.878 . -24.384 . 23.599 . -6.071 -0.345 -0.386 14 . 27797 RF9 OXT OXT OXT O4 . O . . N 0 . . . 1 no yes . . . . -22.138 . -22.496 . 17.153 . 5.348 0.910 1.225 15 . 27797 RF9 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -23.411 . -22.349 . 14.458 . 4.517 -0.336 -2.304 16 . 27797 RF9 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -24.562 . -23.486 . 14.677 . 3.771 -1.562 -1.463 17 . 27797 RF9 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -24.086 . -21.166 . 16.423 . 3.679 1.309 -0.798 18 . 27797 RF9 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -26.353 . -21.573 . 16.750 . 2.456 -1.145 0.539 19 . 27797 RF9 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -26.212 . -23.315 . 16.337 . 2.492 0.483 1.257 20 . 27797 RF9 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -25.659 . -23.916 . 18.452 . 1.226 1.366 -0.684 21 . 27797 RF9 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -24.660 . -22.447 . 18.718 . 1.190 -0.262 -1.401 22 . 27797 RF9 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -26.252 . -21.850 . 20.153 . -0.042 -1.107 0.578 23 . 27797 RF9 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -27.198 . -21.409 . 18.692 . -0.006 0.522 1.295 24 . 27797 RF9 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -28.793 . -22.793 . 19.393 . -1.271 1.405 -0.646 25 . 27797 RF9 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -27.668 . -24.163 . 19.101 . -1.308 -0.224 -1.363 26 . 27797 RF9 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -27.645 . -24.469 . 21.227 . -2.480 -0.959 0.636 27 . 27797 RF9 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -29.412 . -21.963 . 23.671 . -4.179 2.016 0.934 28 . 27797 RF9 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -27.899 . -22.929 . 23.742 . -3.209 2.454 -0.493 29 . 27797 RF9 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -27.943 . -21.395 . 22.808 . -4.944 2.096 -0.672 30 . 27797 RF9 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -29.564 . -22.387 . 21.231 . -3.559 0.183 -1.427 31 . 27797 RF9 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -30.487 . -25.091 . 23.777 . -6.769 -0.913 -0.032 32 . 27797 RF9 HXT HXT HXT H20 . H . . N 0 . . . 1 no yes . . . . -21.438 . -23.138 . 17.143 . 6.147 0.702 1.729 33 . 27797 RF9 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27797 RF9 2 . SING CA CB no N 2 . 27797 RF9 3 . SING CA C no N 3 . 27797 RF9 4 . DOUB O1 C no N 4 . 27797 RF9 5 . SING CB CG no N 5 . 27797 RF9 6 . SING CG CD no N 6 . 27797 RF9 7 . SING CD CE no N 7 . 27797 RF9 8 . SING CE NZ no N 8 . 27797 RF9 9 . SING NZ CX1 no N 9 . 27797 RF9 10 . DOUB O3 CX2 no N 10 . 27797 RF9 11 . SING CX1 CX2 no N 11 . 27797 RF9 12 . SING CX1 C1 no N 12 . 27797 RF9 13 . SING CX2 O2 no N 13 . 27797 RF9 14 . SING C OXT no N 14 . 27797 RF9 15 . SING N H1 no N 15 . 27797 RF9 16 . SING N H2 no N 16 . 27797 RF9 17 . SING CA H4 no N 17 . 27797 RF9 18 . SING CB H5 no N 18 . 27797 RF9 19 . SING CB H6 no N 19 . 27797 RF9 20 . SING CG H7 no N 20 . 27797 RF9 21 . SING CG H8 no N 21 . 27797 RF9 22 . SING CD H9 no N 22 . 27797 RF9 23 . SING CD H10 no N 23 . 27797 RF9 24 . SING CE H11 no N 24 . 27797 RF9 25 . SING CE H12 no N 25 . 27797 RF9 26 . SING NZ H13 no N 26 . 27797 RF9 27 . SING C1 H15 no N 27 . 27797 RF9 28 . SING C1 H16 no N 28 . 27797 RF9 29 . SING C1 H17 no N 29 . 27797 RF9 30 . SING CX1 H18 no N 30 . 27797 RF9 31 . SING O2 H19 no N 31 . 27797 RF9 32 . SING OXT HXT no N 32 . 27797 RF9 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27797 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Buffer: 20mM sodium phosphate with 150mM NaCl at pH 6.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'aS CEL' '[U-99% 13C; U-99% 15N]' . . 1 $aS_CEL . . 160 . . uM . . . . 27797 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27797 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 27797 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27797 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.180 . M 27797 1 pH 6.5 . pH 27797 1 pressure 1 . atm 27797 1 temperature 285.5 . K 27797 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27797 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27797 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27797 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27797 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27797 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27797 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27797 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 27797 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27797 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27797 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27797 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27797 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27797 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27797 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27797 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27797 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27797 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27797 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27797 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27797 1 H 1 water protons . . . . ppm 4.892 internal indirect 1.000000000 . . . . . 27797 1 N 15 water protons . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27797 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 27797 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27797 1 2 '2D 1H-1H TOCSY' . . . 27797 1 3 '3D HNCO' . . . 27797 1 4 '3D HNCACB' . . . 27797 1 5 '3D HNHA' . . . 27797 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27797 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASP C C 13 175.929 0.02 . 1 . . . . . 2 ASP C . 27797 1 2 . 1 . 1 2 2 ASP CA C 13 54.212 0.02 . 1 . . . . . 2 ASP CA . 27797 1 3 . 1 . 1 2 2 ASP CB C 13 41.536 0.02 . 1 . . . . . 2 ASP CB . 27797 1 4 . 1 . 1 3 3 VAL H H 1 8.296 0.01 . 1 . . . . . 3 VAL HN . 27797 1 5 . 1 . 1 3 3 VAL HA H 1 3.988 0.01 . 1 . . . . . 3 VAL HA . 27797 1 6 . 1 . 1 3 3 VAL C C 13 176.062 0.02 . 1 . . . . . 3 VAL C . 27797 1 7 . 1 . 1 3 3 VAL CA C 13 62.718 0.02 . 1 . . . . . 3 VAL CA . 27797 1 8 . 1 . 1 3 3 VAL CB C 13 32.589 0.02 . 1 . . . . . 3 VAL CB . 27797 1 9 . 1 . 1 3 3 VAL N N 15 120.603 0.02 . 1 . . . . . 3 VAL N . 27797 1 10 . 1 . 1 4 4 PHE H H 1 8.386 0.01 . 1 . . . . . 4 PHE HN . 27797 1 11 . 1 . 1 4 4 PHE HA H 1 4.568 0.01 . 1 . . . . . 4 PHE HA . 27797 1 12 . 1 . 1 4 4 PHE C C 13 176.000 0.02 . 1 . . . . . 4 PHE C . 27797 1 13 . 1 . 1 4 4 PHE CA C 13 58.314 0.02 . 1 . . . . . 4 PHE CA . 27797 1 14 . 1 . 1 4 4 PHE CB C 13 39.173 0.02 . 1 . . . . . 4 PHE CB . 27797 1 15 . 1 . 1 4 4 PHE N N 15 123.509 0.02 . 1 . . . . . 4 PHE N . 27797 1 16 . 1 . 1 5 5 MET H H 1 8.236 0.01 . 1 . . . . . 5 MET HN . 27797 1 17 . 1 . 1 5 5 MET HA H 1 4.369 0.01 . 1 . . . . . 5 MET HA . 27797 1 18 . 1 . 1 5 5 MET C C 13 176.097 0.02 . 1 . . . . . 5 MET C . 27797 1 19 . 1 . 1 5 5 MET CA C 13 55.382 0.02 . 1 . . . . . 5 MET CA . 27797 1 20 . 1 . 1 5 5 MET CB C 13 32.606 0.02 . 1 . . . . . 5 MET CB . 27797 1 21 . 1 . 1 5 5 MET N N 15 122.137 0.02 . 1 . . . . . 5 MET N . 27797 1 22 . 1 . 1 6 6 RF9 H H 1 8.287 0.01 . 1 . . . . . 6 RF9 HN . 27797 1 23 . 1 . 1 6 6 RF9 HA H 1 4.178 0.01 . 1 . . . . . 6 RF9 HA . 27797 1 24 . 1 . 1 6 6 RF9 C C 13 177.196 0.02 . 1 . . . . . 6 RF9 C . 27797 1 25 . 1 . 1 6 6 RF9 CA C 13 56.997 0.02 . 1 . . . . . 6 RF9 CA . 27797 1 26 . 1 . 1 6 6 RF9 CB C 13 32.844 0.02 . 1 . . . . . 6 RF9 CB . 27797 1 27 . 1 . 1 6 6 RF9 N N 15 122.533 0.02 . 1 . . . . . 6 RF9 N . 27797 1 28 . 1 . 1 7 7 GLY H H 1 8.444 0.01 . 1 . . . . . 7 GLY HN . 27797 1 29 . 1 . 1 7 7 GLY HA2 H 1 3.905 0.01 . 1 . . . . . 7 GLY HA2 . 27797 1 30 . 1 . 1 7 7 GLY HA3 H 1 3.905 0.01 . 1 . . . . . 7 GLY HA3 . 27797 1 31 . 1 . 1 7 7 GLY C C 13 174.230 0.02 . 1 . . . . . 7 GLY C . 27797 1 32 . 1 . 1 7 7 GLY CA C 13 45.382 0.02 . 1 . . . . . 7 GLY CA . 27797 1 33 . 1 . 1 7 7 GLY N N 15 109.844 0.02 . 1 . . . . . 7 GLY N . 27797 1 34 . 1 . 1 8 8 LEU H H 1 8.082 0.01 . 1 . . . . . 8 LEU HN . 27797 1 35 . 1 . 1 8 8 LEU HA H 1 4.367 0.01 . 1 . . . . . 8 LEU HA . 27797 1 36 . 1 . 1 8 8 LEU C C 13 177.691 0.02 . 1 . . . . . 8 LEU C . 27797 1 37 . 1 . 1 8 8 LEU CA C 13 55.305 0.02 . 1 . . . . . 8 LEU CA . 27797 1 38 . 1 . 1 8 8 LEU CB C 13 42.459 0.02 . 1 . . . . . 8 LEU CB . 27797 1 39 . 1 . 1 8 8 LEU N N 15 121.607 0.02 . 1 . . . . . 8 LEU N . 27797 1 40 . 1 . 1 9 9 SER H H 1 8.360 0.01 . 1 . . . . . 9 SER HN . 27797 1 41 . 1 . 1 9 9 SER HA H 1 4.396 0.01 . 1 . . . . . 9 SER HA . 27797 1 42 . 1 . 1 9 9 SER C C 13 174.605 0.02 . 1 . . . . . 9 SER C . 27797 1 43 . 1 . 1 9 9 SER CA C 13 58.613 0.02 . 1 . . . . . 9 SER CA . 27797 1 44 . 1 . 1 9 9 SER CB C 13 63.844 0.02 . 1 . . . . . 9 SER CB . 27797 1 45 . 1 . 1 9 9 SER N N 15 116.773 0.02 . 1 . . . . . 9 SER N . 27797 1 46 . 1 . 1 10 10 RF9 H H 1 8.399 0.01 . 1 . . . . . 10 RF9 HN . 27797 1 47 . 1 . 1 10 10 RF9 HA H 1 4.291 0.01 . 1 . . . . . 10 RF9 HA . 27797 1 48 . 1 . 1 10 10 RF9 C C 13 176.374 0.02 . 1 . . . . . 10 RF9 C . 27797 1 49 . 1 . 1 10 10 RF9 CA C 13 56.288 0.02 . 1 . . . . . 10 RF9 CA . 27797 1 50 . 1 . 1 10 10 RF9 CB C 13 32.931 0.02 . 1 . . . . . 10 RF9 CB . 27797 1 51 . 1 . 1 10 10 RF9 N N 15 123.603 0.02 . 1 . . . . . 10 RF9 N . 27797 1 52 . 1 . 1 11 11 ALA H H 1 8.320 0.01 . 1 . . . . . 11 ALA HN . 27797 1 53 . 1 . 1 11 11 ALA HA H 1 4.233 0.01 . 1 . . . . . 11 ALA HA . 27797 1 54 . 1 . 1 11 11 ALA C C 13 177.848 0.02 . 1 . . . . . 11 ALA C . 27797 1 55 . 1 . 1 11 11 ALA CA C 13 52.714 0.02 . 1 . . . . . 11 ALA CA . 27797 1 56 . 1 . 1 11 11 ALA CB C 13 19.074 0.02 . 1 . . . . . 11 ALA CB . 27797 1 57 . 1 . 1 11 11 ALA N N 15 125.291 0.02 . 1 . . . . . 11 ALA N . 27797 1 58 . 1 . 1 12 12 RF9 H H 1 8.376 0.01 . 1 . . . . . 12 RF9 HN . 27797 1 59 . 1 . 1 12 12 RF9 HA H 1 4.247 0.01 . 1 . . . . . 12 RF9 HA . 27797 1 60 . 1 . 1 12 12 RF9 C C 13 176.658 0.02 . 1 . . . . . 12 RF9 C . 27797 1 61 . 1 . 1 12 12 RF9 CA C 13 56.382 0.02 . 1 . . . . . 12 RF9 CA . 27797 1 62 . 1 . 1 12 12 RF9 CB C 13 33.092 0.02 . 1 . . . . . 12 RF9 CB . 27797 1 63 . 1 . 1 12 12 RF9 N N 15 121.013 0.02 . 1 . . . . . 12 RF9 N . 27797 1 64 . 1 . 1 13 13 GLU H H 1 8.491 0.01 . 1 . . . . . 13 GLU HN . 27797 1 65 . 1 . 1 13 13 GLU HA H 1 4.277 0.01 . 1 . . . . . 13 GLU HA . 27797 1 66 . 1 . 1 13 13 GLU C C 13 177.032 0.02 . 1 . . . . . 13 GLU C . 27797 1 67 . 1 . 1 13 13 GLU CA C 13 56.921 0.02 . 1 . . . . . 13 GLU CA . 27797 1 68 . 1 . 1 13 13 GLU CB C 13 30.159 0.02 . 1 . . . . . 13 GLU CB . 27797 1 69 . 1 . 1 13 13 GLU N N 15 122.249 0.02 . 1 . . . . . 13 GLU N . 27797 1 70 . 1 . 1 14 14 GLY H H 1 8.510 0.01 . 1 . . . . . 14 GLY HN . 27797 1 71 . 1 . 1 14 14 GLY HA2 H 1 3.931 0.01 . 1 . . . . . 14 GLY HA2 . 27797 1 72 . 1 . 1 14 14 GLY HA3 H 1 3.931 0.01 . 1 . . . . . 14 GLY HA3 . 27797 1 73 . 1 . 1 14 14 GLY C C 13 173.973 0.02 . 1 . . . . . 14 GLY C . 27797 1 74 . 1 . 1 14 14 GLY CA C 13 45.228 0.02 . 1 . . . . . 14 GLY CA . 27797 1 75 . 1 . 1 14 14 GLY N N 15 110.186 0.02 . 1 . . . . . 14 GLY N . 27797 1 76 . 1 . 1 15 15 VAL H H 1 8.013 0.01 . 1 . . . . . 15 VAL HN . 27797 1 77 . 1 . 1 15 15 VAL HA H 1 4.085 0.01 . 1 . . . . . 15 VAL HA . 27797 1 78 . 1 . 1 15 15 VAL C C 13 176.395 0.02 . 1 . . . . . 15 VAL C . 27797 1 79 . 1 . 1 15 15 VAL CA C 13 62.557 0.02 . 1 . . . . . 15 VAL CA . 27797 1 80 . 1 . 1 15 15 VAL CB C 13 32.690 0.02 . 1 . . . . . 15 VAL CB . 27797 1 81 . 1 . 1 15 15 VAL N N 15 120.275 0.02 . 1 . . . . . 15 VAL N . 27797 1 82 . 1 . 1 16 16 VAL H H 1 8.362 0.01 . 1 . . . . . 16 VAL HN . 27797 1 83 . 1 . 1 16 16 VAL HA H 1 4.059 0.01 . 1 . . . . . 16 VAL HA . 27797 1 84 . 1 . 1 16 16 VAL C C 13 175.902 0.02 . 1 . . . . . 16 VAL C . 27797 1 85 . 1 . 1 16 16 VAL CA C 13 62.382 0.02 . 1 . . . . . 16 VAL CA . 27797 1 86 . 1 . 1 16 16 VAL CB C 13 32.613 0.02 . 1 . . . . . 16 VAL CB . 27797 1 87 . 1 . 1 16 16 VAL N N 15 125.572 0.02 . 1 . . . . . 16 VAL N . 27797 1 88 . 1 . 1 17 17 ALA H H 1 8.507 0.01 . 1 . . . . . 17 ALA HN . 27797 1 89 . 1 . 1 17 17 ALA HA H 1 4.249 0.01 . 1 . . . . . 17 ALA HA . 27797 1 90 . 1 . 1 17 17 ALA C C 13 177.548 0.02 . 1 . . . . . 17 ALA C . 27797 1 91 . 1 . 1 17 17 ALA CA C 13 52.449 0.02 . 1 . . . . . 17 ALA CA . 27797 1 92 . 1 . 1 17 17 ALA CB C 13 19.074 0.02 . 1 . . . . . 17 ALA CB . 27797 1 93 . 1 . 1 17 17 ALA N N 15 128.845 0.02 . 1 . . . . . 17 ALA N . 27797 1 94 . 1 . 1 18 18 ALA H H 1 8.374 0.01 . 1 . . . . . 18 ALA HN . 27797 1 95 . 1 . 1 18 18 ALA HA H 1 4.232 0.01 . 1 . . . . . 18 ALA HA . 27797 1 96 . 1 . 1 18 18 ALA C C 13 177.798 0.02 . 1 . . . . . 18 ALA C . 27797 1 97 . 1 . 1 18 18 ALA CA C 13 52.597 0.02 . 1 . . . . . 18 ALA CA . 27797 1 98 . 1 . 1 18 18 ALA CB C 13 19.070 0.02 . 1 . . . . . 18 ALA CB . 27797 1 99 . 1 . 1 18 18 ALA N N 15 123.978 0.02 . 1 . . . . . 18 ALA N . 27797 1 100 . 1 . 1 19 19 ALA H H 1 8.348 0.01 . 1 . . . . . 19 ALA HN . 27797 1 101 . 1 . 1 19 19 ALA HA H 1 4.287 0.01 . 1 . . . . . 19 ALA HA . 27797 1 102 . 1 . 1 19 19 ALA C C 13 178.065 0.02 . 1 . . . . . 19 ALA C . 27797 1 103 . 1 . 1 19 19 ALA CA C 13 52.735 0.02 . 1 . . . . . 19 ALA CA . 27797 1 104 . 1 . 1 19 19 ALA CB C 13 19.076 0.02 . 1 . . . . . 19 ALA CB . 27797 1 105 . 1 . 1 19 19 ALA N N 15 123.327 0.02 . 1 . . . . . 19 ALA N . 27797 1 106 . 1 . 1 20 20 GLU H H 1 8.399 0.01 . 1 . . . . . 20 GLU HN . 27797 1 107 . 1 . 1 20 20 GLU HA H 1 4.240 0.01 . 1 . . . . . 20 GLU HA . 27797 1 108 . 1 . 1 20 20 GLU C C 13 176.786 0.02 . 1 . . . . . 20 GLU C . 27797 1 109 . 1 . 1 20 20 GLU CA C 13 56.845 0.02 . 1 . . . . . 20 GLU CA . 27797 1 110 . 1 . 1 20 20 GLU CB C 13 30.193 0.02 . 1 . . . . . 20 GLU CB . 27797 1 111 . 1 . 1 20 20 GLU N N 15 120.228 0.02 . 1 . . . . . 20 GLU N . 27797 1 112 . 1 . 1 21 21 RF9 H H 1 8.409 0.01 . 1 . . . . . 21 RF9 HN . 27797 1 113 . 1 . 1 21 21 RF9 HA H 1 4.321 0.01 . 1 . . . . . 21 RF9 HA . 27797 1 114 . 1 . 1 21 21 RF9 C C 13 176.964 0.02 . 1 . . . . . 21 RF9 C . 27797 1 115 . 1 . 1 21 21 RF9 CA C 13 56.578 0.02 . 1 . . . . . 21 RF9 CA . 27797 1 116 . 1 . 1 21 21 RF9 CB C 13 32.952 0.02 . 1 . . . . . 21 RF9 CB . 27797 1 117 . 1 . 1 21 21 RF9 N N 15 122.706 0.02 . 1 . . . . . 21 RF9 N . 27797 1 118 . 1 . 1 22 22 THR H H 1 8.225 0.01 . 1 . . . . . 22 THR HN . 27797 1 119 . 1 . 1 22 22 THR HA H 1 4.287 0.01 . 1 . . . . . 22 THR HA . 27797 1 120 . 1 . 1 22 22 THR C C 13 174.584 0.02 . 1 . . . . . 22 THR C . 27797 1 121 . 1 . 1 22 22 THR CA C 13 62.255 0.02 . 1 . . . . . 22 THR CA . 27797 1 122 . 1 . 1 22 22 THR CB C 13 69.934 0.02 . 1 . . . . . 22 THR CB . 27797 1 123 . 1 . 1 22 22 THR N N 15 115.874 0.02 . 1 . . . . . 22 THR N . 27797 1 124 . 1 . 1 23 23 RF9 H H 1 8.432 0.01 . 1 . . . . . 23 RF9 HN . 27797 1 125 . 1 . 1 23 23 RF9 HA H 1 4.289 0.01 . 1 . . . . . 23 RF9 HA . 27797 1 126 . 1 . 1 23 23 RF9 C C 13 176.610 0.02 . 1 . . . . . 23 RF9 C . 27797 1 127 . 1 . 1 23 23 RF9 CA C 13 56.560 0.02 . 1 . . . . . 23 RF9 CA . 27797 1 128 . 1 . 1 23 23 RF9 CB C 13 32.894 0.02 . 1 . . . . . 23 RF9 CB . 27797 1 129 . 1 . 1 23 23 RF9 N N 15 123.945 0.02 . 1 . . . . . 23 RF9 N . 27797 1 130 . 1 . 1 24 24 GLN H H 1 8.521 0.01 . 1 . . . . . 24 GLN HN . 27797 1 131 . 1 . 1 24 24 GLN HA H 1 4.288 0.01 . 1 . . . . . 24 GLN HA . 27797 1 132 . 1 . 1 24 24 GLN C C 13 176.551 0.02 . 1 . . . . . 24 GLN C . 27797 1 133 . 1 . 1 24 24 GLN CA C 13 56.267 0.02 . 1 . . . . . 24 GLN CA . 27797 1 134 . 1 . 1 24 24 GLN CB C 13 29.531 0.02 . 1 . . . . . 24 GLN CB . 27797 1 135 . 1 . 1 24 24 GLN N N 15 122.148 0.02 . 1 . . . . . 24 GLN N . 27797 1 136 . 1 . 1 25 25 GLY H H 1 8.541 0.01 . 1 . . . . . 25 GLY HN . 27797 1 137 . 1 . 1 25 25 GLY HA2 H 1 3.933 0.01 . 1 . . . . . 25 GLY HA2 . 27797 1 138 . 1 . 1 25 25 GLY HA3 H 1 3.933 0.01 . 1 . . . . . 25 GLY HA3 . 27797 1 139 . 1 . 1 25 25 GLY C C 13 174.154 0.02 . 1 . . . . . 25 GLY C . 27797 1 140 . 1 . 1 25 25 GLY CA C 13 45.382 0.02 . 1 . . . . . 25 GLY CA . 27797 1 141 . 1 . 1 25 25 GLY N N 15 110.621 0.02 . 1 . . . . . 25 GLY N . 27797 1 142 . 1 . 1 26 26 VAL H H 1 8.076 0.01 . 1 . . . . . 26 VAL HN . 27797 1 143 . 1 . 1 26 26 VAL HA H 1 4.068 0.01 . 1 . . . . . 26 VAL HA . 27797 1 144 . 1 . 1 26 26 VAL C C 13 176.316 0.02 . 1 . . . . . 26 VAL C . 27797 1 145 . 1 . 1 26 26 VAL CA C 13 62.503 0.02 . 1 . . . . . 26 VAL CA . 27797 1 146 . 1 . 1 26 26 VAL CB C 13 32.767 0.02 . 1 . . . . . 26 VAL CB . 27797 1 147 . 1 . 1 26 26 VAL N N 15 119.776 0.02 . 1 . . . . . 26 VAL N . 27797 1 148 . 1 . 1 27 27 ALA H H 1 8.490 0.01 . 1 . . . . . 27 ALA HN . 27797 1 149 . 1 . 1 27 27 ALA HA H 1 4.281 0.01 . 1 . . . . . 27 ALA HA . 27797 1 150 . 1 . 1 27 27 ALA C C 13 178.039 0.02 . 1 . . . . . 27 ALA C . 27797 1 151 . 1 . 1 27 27 ALA CA C 13 52.936 0.02 . 1 . . . . . 27 ALA CA . 27797 1 152 . 1 . 1 27 27 ALA CB C 13 19.034 0.02 . 1 . . . . . 27 ALA CB . 27797 1 153 . 1 . 1 27 27 ALA N N 15 127.685 0.02 . 1 . . . . . 27 ALA N . 27797 1 154 . 1 . 1 28 28 GLU H H 1 8.458 0.01 . 1 . . . . . 28 GLU HN . 27797 1 155 . 1 . 1 28 28 GLU HA H 1 4.181 0.01 . 1 . . . . . 28 GLU HA . 27797 1 156 . 1 . 1 28 28 GLU C C 13 176.593 0.02 . 1 . . . . . 28 GLU C . 27797 1 157 . 1 . 1 28 28 GLU CA C 13 56.862 0.02 . 1 . . . . . 28 GLU CA . 27797 1 158 . 1 . 1 28 28 GLU CB C 13 30.151 0.02 . 1 . . . . . 28 GLU CB . 27797 1 159 . 1 . 1 28 28 GLU N N 15 120.779 0.02 . 1 . . . . . 28 GLU N . 27797 1 160 . 1 . 1 29 29 ALA H H 1 8.369 0.01 . 1 . . . . . 29 ALA HN . 27797 1 161 . 1 . 1 29 29 ALA HA H 1 4.241 0.01 . 1 . . . . . 29 ALA HA . 27797 1 162 . 1 . 1 29 29 ALA C C 13 177.655 0.02 . 1 . . . . . 29 ALA C . 27797 1 163 . 1 . 1 29 29 ALA CA C 13 52.738 0.02 . 1 . . . . . 29 ALA CA . 27797 1 164 . 1 . 1 29 29 ALA CB C 13 19.055 0.02 . 1 . . . . . 29 ALA CB . 27797 1 165 . 1 . 1 29 29 ALA N N 15 125.233 0.02 . 1 . . . . . 29 ALA N . 27797 1 166 . 1 . 1 30 30 ALA H H 1 8.310 0.01 . 1 . . . . . 30 ALA HN . 27797 1 167 . 1 . 1 30 30 ALA HA H 1 4.263 0.01 . 1 . . . . . 30 ALA HA . 27797 1 168 . 1 . 1 30 30 ALA C C 13 178.406 0.02 . 1 . . . . . 30 ALA C . 27797 1 169 . 1 . 1 30 30 ALA CA C 13 52.746 0.02 . 1 . . . . . 30 ALA CA . 27797 1 170 . 1 . 1 30 30 ALA CB C 13 19.065 0.02 . 1 . . . . . 30 ALA CB . 27797 1 171 . 1 . 1 30 30 ALA N N 15 123.345 0.02 . 1 . . . . . 30 ALA N . 27797 1 172 . 1 . 1 31 31 GLY H H 1 8.353 0.01 . 1 . . . . . 31 GLY HN . 27797 1 173 . 1 . 1 31 31 GLY HA2 H 1 3.912 0.01 . 1 . . . . . 31 GLY HA2 . 27797 1 174 . 1 . 1 31 31 GLY HA3 H 1 3.912 0.01 . 1 . . . . . 31 GLY HA3 . 27797 1 175 . 1 . 1 31 31 GLY C C 13 174.109 0.02 . 1 . . . . . 31 GLY C . 27797 1 176 . 1 . 1 31 31 GLY CA C 13 45.411 0.02 . 1 . . . . . 31 GLY CA . 27797 1 177 . 1 . 1 31 31 GLY N N 15 107.957 0.02 . 1 . . . . . 31 GLY N . 27797 1 178 . 1 . 1 32 32 RF9 H H 1 8.207 0.01 . 1 . . . . . 32 RF9 HN . 27797 1 179 . 1 . 1 32 32 RF9 HA H 1 4.398 0.01 . 1 . . . . . 32 RF9 HA . 27797 1 180 . 1 . 1 32 32 RF9 C C 13 176.921 0.02 . 1 . . . . . 32 RF9 C . 27797 1 181 . 1 . 1 32 32 RF9 CA C 13 56.258 0.02 . 1 . . . . . 32 RF9 CA . 27797 1 182 . 1 . 1 32 32 RF9 CB C 13 33.151 0.02 . 1 . . . . . 32 RF9 CB . 27797 1 183 . 1 . 1 32 32 RF9 N N 15 120.784 0.02 . 1 . . . . . 32 RF9 N . 27797 1 184 . 1 . 1 33 33 THR H H 1 8.296 0.01 . 1 . . . . . 33 THR HN . 27797 1 185 . 1 . 1 33 33 THR HA H 1 4.326 0.01 . 1 . . . . . 33 THR HA . 27797 1 186 . 1 . 1 33 33 THR C C 13 174.578 0.02 . 1 . . . . . 33 THR C . 27797 1 187 . 1 . 1 33 33 THR CA C 13 62.105 0.02 . 1 . . . . . 33 THR CA . 27797 1 188 . 1 . 1 33 33 THR CB C 13 70.014 0.02 . 1 . . . . . 33 THR CB . 27797 1 189 . 1 . 1 33 33 THR N N 15 115.871 0.02 . 1 . . . . . 33 THR N . 27797 1 190 . 1 . 1 34 34 RF9 H H 1 8.528 0.01 . 1 . . . . . 34 RF9 HN . 27797 1 191 . 1 . 1 34 34 RF9 HA H 1 4.292 0.01 . 1 . . . . . 34 RF9 HA . 27797 1 192 . 1 . 1 34 34 RF9 C C 13 176.452 0.02 . 1 . . . . . 34 RF9 C . 27797 1 193 . 1 . 1 34 34 RF9 CA C 13 56.552 0.02 . 1 . . . . . 34 RF9 CA . 27797 1 194 . 1 . 1 34 34 RF9 CB C 13 32.818 0.02 . 1 . . . . . 34 RF9 CB . 27797 1 195 . 1 . 1 34 34 RF9 N N 15 124.072 0.02 . 1 . . . . . 34 RF9 N . 27797 1 196 . 1 . 1 35 35 GLU H H 1 8.534 0.01 . 1 . . . . . 35 GLU HN . 27797 1 197 . 1 . 1 35 35 GLU HA H 1 4.233 0.01 . 1 . . . . . 35 GLU HA . 27797 1 198 . 1 . 1 35 35 GLU C C 13 176.961 0.02 . 1 . . . . . 35 GLU C . 27797 1 199 . 1 . 1 35 35 GLU CA C 13 56.848 0.02 . 1 . . . . . 35 GLU CA . 27797 1 200 . 1 . 1 35 35 GLU CB C 13 30.171 0.02 . 1 . . . . . 35 GLU CB . 27797 1 201 . 1 . 1 35 35 GLU N N 15 122.520 0.02 . 1 . . . . . 35 GLU N . 27797 1 202 . 1 . 1 36 36 GLY H H 1 8.508 0.01 . 1 . . . . . 36 GLY HN . 27797 1 203 . 1 . 1 36 36 GLY HA2 H 1 3.932 0.01 . 1 . . . . . 36 GLY HA2 . 27797 1 204 . 1 . 1 36 36 GLY HA3 H 1 3.932 0.01 . 1 . . . . . 36 GLY HA3 . 27797 1 205 . 1 . 1 36 36 GLY C C 13 173.972 0.02 . 1 . . . . . 36 GLY C . 27797 1 206 . 1 . 1 36 36 GLY CA C 13 45.366 0.02 . 1 . . . . . 36 GLY CA . 27797 1 207 . 1 . 1 36 36 GLY N N 15 110.058 0.02 . 1 . . . . . 36 GLY N . 27797 1 208 . 1 . 1 37 37 VAL H H 1 7.954 0.01 . 1 . . . . . 37 VAL HN . 27797 1 209 . 1 . 1 37 37 VAL HA H 1 4.055 0.01 . 1 . . . . . 37 VAL HA . 27797 1 210 . 1 . 1 37 37 VAL C C 13 175.901 0.02 . 1 . . . . . 37 VAL C . 27797 1 211 . 1 . 1 37 37 VAL CA C 13 62.401 0.02 . 1 . . . . . 37 VAL CA . 27797 1 212 . 1 . 1 37 37 VAL CB C 13 32.810 0.02 . 1 . . . . . 37 VAL CB . 27797 1 213 . 1 . 1 37 37 VAL N N 15 119.695 0.02 . 1 . . . . . 37 VAL N . 27797 1 214 . 1 . 1 38 38 LEU H H 1 8.339 0.01 . 1 . . . . . 38 LEU HN . 27797 1 215 . 1 . 1 38 38 LEU HA H 1 4.330 0.01 . 1 . . . . . 38 LEU HA . 27797 1 216 . 1 . 1 38 38 LEU C C 13 176.629 0.02 . 1 . . . . . 38 LEU C . 27797 1 217 . 1 . 1 38 38 LEU CA C 13 55.087 0.02 . 1 . . . . . 38 LEU CA . 27797 1 218 . 1 . 1 38 38 LEU CB C 13 42.487 0.02 . 1 . . . . . 38 LEU CB . 27797 1 219 . 1 . 1 38 38 LEU N N 15 126.084 0.02 . 1 . . . . . 38 LEU N . 27797 1 220 . 1 . 1 39 39 TYR H H 1 8.343 0.01 . 1 . . . . . 39 TYR HN . 27797 1 221 . 1 . 1 39 39 TYR HA H 1 4.562 0.01 . 1 . . . . . 39 TYR HA . 27797 1 222 . 1 . 1 39 39 TYR C C 13 175.522 0.02 . 1 . . . . . 39 TYR C . 27797 1 223 . 1 . 1 39 39 TYR CA C 13 58.022 0.02 . 1 . . . . . 39 TYR CA . 27797 1 224 . 1 . 1 39 39 TYR CB C 13 38.829 0.02 . 1 . . . . . 39 TYR CB . 27797 1 225 . 1 . 1 39 39 TYR N N 15 122.750 0.02 . 1 . . . . . 39 TYR N . 27797 1 226 . 1 . 1 40 40 VAL H H 1 8.123 0.01 . 1 . . . . . 40 VAL HN . 27797 1 227 . 1 . 1 40 40 VAL HA H 1 4.043 0.01 . 1 . . . . . 40 VAL HA . 27797 1 228 . 1 . 1 40 40 VAL C C 13 176.102 0.02 . 1 . . . . . 40 VAL C . 27797 1 229 . 1 . 1 40 40 VAL CA C 13 62.138 0.02 . 1 . . . . . 40 VAL CA . 27797 1 230 . 1 . 1 40 40 VAL CB C 13 32.816 0.02 . 1 . . . . . 40 VAL CB . 27797 1 231 . 1 . 1 40 40 VAL N N 15 123.653 0.02 . 1 . . . . . 40 VAL N . 27797 1 232 . 1 . 1 41 41 GLY H H 1 8.100 0.01 . 1 . . . . . 41 GLY HN . 27797 1 233 . 1 . 1 41 41 GLY HA2 H 1 3.911 0.01 . 1 . . . . . 41 GLY HA2 . 27797 1 234 . 1 . 1 41 41 GLY HA3 H 1 3.911 0.01 . 1 . . . . . 41 GLY HA3 . 27797 1 235 . 1 . 1 41 41 GLY C C 13 173.921 0.02 . 1 . . . . . 41 GLY C . 27797 1 236 . 1 . 1 41 41 GLY CA C 13 45.134 0.02 . 1 . . . . . 41 GLY CA . 27797 1 237 . 1 . 1 41 41 GLY N N 15 112.351 0.02 . 1 . . . . . 41 GLY N . 27797 1 238 . 1 . 1 42 42 SER H H 1 8.305 0.01 . 1 . . . . . 42 SER HN . 27797 1 239 . 1 . 1 42 42 SER HA H 1 4.417 0.01 . 1 . . . . . 42 SER HA . 27797 1 240 . 1 . 1 42 42 SER C C 13 174.755 0.02 . 1 . . . . . 42 SER C . 27797 1 241 . 1 . 1 42 42 SER CA C 13 58.509 0.02 . 1 . . . . . 42 SER CA . 27797 1 242 . 1 . 1 42 42 SER CB C 13 63.968 0.02 . 1 . . . . . 42 SER CB . 27797 1 243 . 1 . 1 42 42 SER N N 15 115.662 0.02 . 1 . . . . . 42 SER N . 27797 1 244 . 1 . 1 43 43 RF9 H H 1 8.535 0.01 . 1 . . . . . 43 RF9 HN . 27797 1 245 . 1 . 1 43 43 RF9 HA H 1 4.397 0.01 . 1 . . . . . 43 RF9 HA . 27797 1 246 . 1 . 1 43 43 RF9 C C 13 176.811 0.02 . 1 . . . . . 43 RF9 C . 27797 1 247 . 1 . 1 43 43 RF9 CA C 13 56.560 0.02 . 1 . . . . . 43 RF9 CA . 27797 1 248 . 1 . 1 43 43 RF9 CB C 13 33.051 0.02 . 1 . . . . . 43 RF9 CB . 27797 1 249 . 1 . 1 43 43 RF9 N N 15 123.460 0.02 . 1 . . . . . 43 RF9 N . 27797 1 250 . 1 . 1 44 44 THR H H 1 8.228 0.01 . 1 . . . . . 44 THR HN . 27797 1 251 . 1 . 1 44 44 THR HA H 1 4.288 0.01 . 1 . . . . . 44 THR HA . 27797 1 252 . 1 . 1 44 44 THR C C 13 174.538 0.02 . 1 . . . . . 44 THR C . 27797 1 253 . 1 . 1 44 44 THR CA C 13 62.151 0.02 . 1 . . . . . 44 THR CA . 27797 1 254 . 1 . 1 44 44 THR CB C 13 69.999 0.02 . 1 . . . . . 44 THR CB . 27797 1 255 . 1 . 1 44 44 THR N N 15 115.634 0.02 . 1 . . . . . 44 THR N . 27797 1 256 . 1 . 1 45 45 RF9 H H 1 8.469 0.01 . 1 . . . . . 45 RF9 HN . 27797 1 257 . 1 . 1 45 45 RF9 HA H 1 4.288 0.01 . 1 . . . . . 45 RF9 HA . 27797 1 258 . 1 . 1 45 45 RF9 C C 13 176.472 0.02 . 1 . . . . . 45 RF9 C . 27797 1 259 . 1 . 1 45 45 RF9 CA C 13 56.536 0.02 . 1 . . . . . 45 RF9 CA . 27797 1 260 . 1 . 1 45 45 RF9 CB C 13 32.853 0.02 . 1 . . . . . 45 RF9 CB . 27797 1 261 . 1 . 1 45 45 RF9 N N 15 123.978 0.02 . 1 . . . . . 45 RF9 N . 27797 1 262 . 1 . 1 46 46 GLU H H 1 8.520 0.01 . 1 . . . . . 46 GLU HN . 27797 1 263 . 1 . 1 46 46 GLU HA H 1 4.237 0.01 . 1 . . . . . 46 GLU HA . 27797 1 264 . 1 . 1 46 46 GLU C C 13 176.943 0.02 . 1 . . . . . 46 GLU C . 27797 1 265 . 1 . 1 46 46 GLU CA C 13 56.875 0.02 . 1 . . . . . 46 GLU CA . 27797 1 266 . 1 . 1 46 46 GLU CB C 13 29.960 0.02 . 1 . . . . . 46 GLU CB . 27797 1 267 . 1 . 1 46 46 GLU N N 15 122.464 0.02 . 1 . . . . . 46 GLU N . 27797 1 268 . 1 . 1 47 47 GLY H H 1 8.494 0.01 . 1 . . . . . 47 GLY HN . 27797 1 269 . 1 . 1 47 47 GLY HA2 H 1 3.919 0.01 . 1 . . . . . 47 GLY HA2 . 27797 1 270 . 1 . 1 47 47 GLY HA3 H 1 3.919 0.01 . 1 . . . . . 47 GLY HA3 . 27797 1 271 . 1 . 1 47 47 GLY C C 13 173.873 0.02 . 1 . . . . . 47 GLY C . 27797 1 272 . 1 . 1 47 47 GLY CA C 13 45.244 0.02 . 1 . . . . . 47 GLY CA . 27797 1 273 . 1 . 1 47 47 GLY N N 15 110.047 0.02 . 1 . . . . . 47 GLY N . 27797 1 274 . 1 . 1 48 48 VAL H H 1 7.953 0.01 . 1 . . . . . 48 VAL HN . 27797 1 275 . 1 . 1 48 48 VAL HA H 1 4.043 0.01 . 1 . . . . . 48 VAL HA . 27797 1 276 . 1 . 1 48 48 VAL C C 13 176.025 0.02 . 1 . . . . . 48 VAL C . 27797 1 277 . 1 . 1 48 48 VAL CA C 13 62.382 0.02 . 1 . . . . . 48 VAL CA . 27797 1 278 . 1 . 1 48 48 VAL CB C 13 32.817 0.02 . 1 . . . . . 48 VAL CB . 27797 1 279 . 1 . 1 48 48 VAL N N 15 120.011 0.02 . 1 . . . . . 48 VAL N . 27797 1 280 . 1 . 1 49 49 VAL H H 1 8.343 0.01 . 1 . . . . . 49 VAL HN . 27797 1 281 . 1 . 1 49 49 VAL HA H 1 4.052 0.01 . 1 . . . . . 49 VAL HA . 27797 1 282 . 1 . 1 49 49 VAL C C 13 175.887 0.02 . 1 . . . . . 49 VAL C . 27797 1 283 . 1 . 1 49 49 VAL CA C 13 62.385 0.02 . 1 . . . . . 49 VAL CA . 27797 1 284 . 1 . 1 49 49 VAL CB C 13 32.817 0.02 . 1 . . . . . 49 VAL CB . 27797 1 285 . 1 . 1 49 49 VAL N N 15 125.167 0.02 . 1 . . . . . 49 VAL N . 27797 1 286 . 1 . 1 50 50 HIS H H 1 8.624 0.01 . 1 . . . . . 50 HIS HN . 27797 1 287 . 1 . 1 50 50 HIS HA H 1 4.644 0.01 . 1 . . . . . 50 HIS HA . 27797 1 288 . 1 . 1 50 50 HIS C C 13 175.421 0.02 . 1 . . . . . 50 HIS C . 27797 1 289 . 1 . 1 50 50 HIS CA C 13 55.964 0.02 . 1 . . . . . 50 HIS CA . 27797 1 290 . 1 . 1 50 50 HIS CB C 13 30.220 0.02 . 1 . . . . . 50 HIS CB . 27797 1 291 . 1 . 1 50 50 HIS N N 15 124.348 0.02 . 1 . . . . . 50 HIS N . 27797 1 292 . 1 . 1 51 51 GLY H H 1 8.495 0.01 . 1 . . . . . 51 GLY HN . 27797 1 293 . 1 . 1 51 51 GLY HA2 H 1 3.907 0.01 . 1 . . . . . 51 GLY HA2 . 27797 1 294 . 1 . 1 51 51 GLY HA3 H 1 3.907 0.01 . 1 . . . . . 51 GLY HA3 . 27797 1 295 . 1 . 1 51 51 GLY C C 13 173.757 0.02 . 1 . . . . . 51 GLY C . 27797 1 296 . 1 . 1 51 51 GLY CA C 13 45.422 0.02 . 1 . . . . . 51 GLY CA . 27797 1 297 . 1 . 1 51 51 GLY N N 15 110.775 0.02 . 1 . . . . . 51 GLY N . 27797 1 298 . 1 . 1 52 52 VAL H H 1 8.110 0.01 . 1 . . . . . 52 VAL HN . 27797 1 299 . 1 . 1 52 52 VAL HA H 1 4.125 0.01 . 1 . . . . . 52 VAL HA . 27797 1 300 . 1 . 1 52 52 VAL C C 13 175.926 0.02 . 1 . . . . . 52 VAL C . 27797 1 301 . 1 . 1 52 52 VAL CA C 13 62.129 0.02 . 1 . . . . . 52 VAL CA . 27797 1 302 . 1 . 1 52 52 VAL CB C 13 32.827 0.02 . 1 . . . . . 52 VAL CB . 27797 1 303 . 1 . 1 52 52 VAL N N 15 119.526 0.02 . 1 . . . . . 52 VAL N . 27797 1 304 . 1 . 1 53 53 ALA H H 1 8.539 0.01 . 1 . . . . . 53 ALA HN . 27797 1 305 . 1 . 1 53 53 ALA HA H 1 4.396 0.01 . 1 . . . . . 53 ALA HA . 27797 1 306 . 1 . 1 53 53 ALA C C 13 177.821 0.02 . 1 . . . . . 53 ALA C . 27797 1 307 . 1 . 1 53 53 ALA CA C 13 52.449 0.02 . 1 . . . . . 53 ALA CA . 27797 1 308 . 1 . 1 53 53 ALA CB C 13 19.322 0.02 . 1 . . . . . 53 ALA CB . 27797 1 309 . 1 . 1 53 53 ALA N N 15 128.374 0.02 . 1 . . . . . 53 ALA N . 27797 1 310 . 1 . 1 54 54 THR H H 1 8.283 0.01 . 1 . . . . . 54 THR HN . 27797 1 311 . 1 . 1 54 54 THR HA H 1 4.290 0.01 . 1 . . . . . 54 THR HA . 27797 1 312 . 1 . 1 54 54 THR C C 13 174.520 0.02 . 1 . . . . . 54 THR C . 27797 1 313 . 1 . 1 54 54 THR CA C 13 62.123 0.02 . 1 . . . . . 54 THR CA . 27797 1 314 . 1 . 1 54 54 THR CB C 13 70.034 0.02 . 1 . . . . . 54 THR CB . 27797 1 315 . 1 . 1 54 54 THR N N 15 115.081 0.02 . 1 . . . . . 54 THR N . 27797 1 316 . 1 . 1 55 55 VAL H H 1 8.306 0.01 . 1 . . . . . 55 VAL HN . 27797 1 317 . 1 . 1 55 55 VAL HA H 1 4.075 0.01 . 1 . . . . . 55 VAL HA . 27797 1 318 . 1 . 1 55 55 VAL C C 13 175.832 0.02 . 1 . . . . . 55 VAL C . 27797 1 319 . 1 . 1 55 55 VAL CA C 13 62.435 0.02 . 1 . . . . . 55 VAL CA . 27797 1 320 . 1 . 1 55 55 VAL CB C 13 32.819 0.02 . 1 . . . . . 55 VAL CB . 27797 1 321 . 1 . 1 55 55 VAL N N 15 123.320 0.02 . 1 . . . . . 55 VAL N . 27797 1 322 . 1 . 1 56 56 ALA H H 1 8.480 0.01 . 1 . . . . . 56 ALA HN . 27797 1 323 . 1 . 1 56 56 ALA HA H 1 4.259 0.01 . 1 . . . . . 56 ALA HA . 27797 1 324 . 1 . 1 56 56 ALA C C 13 177.743 0.02 . 1 . . . . . 56 ALA C . 27797 1 325 . 1 . 1 56 56 ALA CA C 13 52.481 0.02 . 1 . . . . . 56 ALA CA . 27797 1 326 . 1 . 1 56 56 ALA CB C 13 19.334 0.02 . 1 . . . . . 56 ALA CB . 27797 1 327 . 1 . 1 56 56 ALA N N 15 128.346 0.02 . 1 . . . . . 56 ALA N . 27797 1 328 . 1 . 1 57 57 GLU H H 1 8.419 0.01 . 1 . . . . . 57 GLU HN . 27797 1 329 . 1 . 1 57 57 GLU HA H 1 4.207 0.01 . 1 . . . . . 57 GLU HA . 27797 1 330 . 1 . 1 57 57 GLU C C 13 176.650 0.02 . 1 . . . . . 57 GLU C . 27797 1 331 . 1 . 1 57 57 GLU CA C 13 56.598 0.02 . 1 . . . . . 57 GLU CA . 27797 1 332 . 1 . 1 57 57 GLU CB C 13 30.189 0.02 . 1 . . . . . 57 GLU CB . 27797 1 333 . 1 . 1 57 57 GLU N N 15 121.040 0.02 . 1 . . . . . 57 GLU N . 27797 1 334 . 1 . 1 58 58 RF9 H H 1 8.485 0.01 . 1 . . . . . 58 RF9 HN . 27797 1 335 . 1 . 1 58 58 RF9 HA H 1 4.347 0.01 . 1 . . . . . 58 RF9 HA . 27797 1 336 . 1 . 1 58 58 RF9 C C 13 176.854 0.02 . 1 . . . . . 58 RF9 C . 27797 1 337 . 1 . 1 58 58 RF9 CA C 13 56.573 0.02 . 1 . . . . . 58 RF9 CA . 27797 1 338 . 1 . 1 58 58 RF9 CB C 13 33.120 0.02 . 1 . . . . . 58 RF9 CB . 27797 1 339 . 1 . 1 58 58 RF9 N N 15 122.977 0.02 . 1 . . . . . 58 RF9 N . 27797 1 340 . 1 . 1 59 59 THR H H 1 8.274 0.01 . 1 . . . . . 59 THR HN . 27797 1 341 . 1 . 1 59 59 THR HA H 1 4.291 0.01 . 1 . . . . . 59 THR HA . 27797 1 342 . 1 . 1 59 59 THR C C 13 174.547 0.02 . 1 . . . . . 59 THR C . 27797 1 343 . 1 . 1 59 59 THR CA C 13 62.113 0.02 . 1 . . . . . 59 THR CA . 27797 1 344 . 1 . 1 59 59 THR CB C 13 69.769 0.02 . 1 . . . . . 59 THR CB . 27797 1 345 . 1 . 1 59 59 THR N N 15 116.271 0.02 . 1 . . . . . 59 THR N . 27797 1 346 . 1 . 1 60 60 RF9 H H 1 8.450 0.01 . 1 . . . . . 60 RF9 HN . 27797 1 347 . 1 . 1 60 60 RF9 HA H 1 4.288 0.01 . 1 . . . . . 60 RF9 HA . 27797 1 348 . 1 . 1 60 60 RF9 C C 13 176.622 0.02 . 1 . . . . . 60 RF9 C . 27797 1 349 . 1 . 1 60 60 RF9 CA C 13 56.690 0.02 . 1 . . . . . 60 RF9 CA . 27797 1 350 . 1 . 1 60 60 RF9 CB C 13 32.921 0.02 . 1 . . . . . 60 RF9 CB . 27797 1 351 . 1 . 1 60 60 RF9 N N 15 123.936 0.02 . 1 . . . . . 60 RF9 N . 27797 1 352 . 1 . 1 61 61 GLU H H 1 8.503 0.01 . 1 . . . . . 61 GLU HN . 27797 1 353 . 1 . 1 61 61 GLU HA H 1 4.236 0.01 . 1 . . . . . 61 GLU HA . 27797 1 354 . 1 . 1 61 61 GLU C C 13 176.414 0.02 . 1 . . . . . 61 GLU C . 27797 1 355 . 1 . 1 61 61 GLU CA C 13 56.929 0.02 . 1 . . . . . 61 GLU CA . 27797 1 356 . 1 . 1 61 61 GLU CB C 13 30.180 0.02 . 1 . . . . . 61 GLU CB . 27797 1 357 . 1 . 1 61 61 GLU N N 15 122.560 0.02 . 1 . . . . . 61 GLU N . 27797 1 358 . 1 . 1 62 62 GLN H H 1 8.481 0.01 . 1 . . . . . 62 GLN HN . 27797 1 359 . 1 . 1 62 62 GLN HA H 1 4.330 0.01 . 1 . . . . . 62 GLN HA . 27797 1 360 . 1 . 1 62 62 GLN C C 13 175.963 0.02 . 1 . . . . . 62 GLN C . 27797 1 361 . 1 . 1 62 62 GLN CA C 13 55.719 0.02 . 1 . . . . . 62 GLN CA . 27797 1 362 . 1 . 1 62 62 GLN CB C 13 29.575 0.02 . 1 . . . . . 62 GLN CB . 27797 1 363 . 1 . 1 62 62 GLN N N 15 121.985 0.02 . 1 . . . . . 62 GLN N . 27797 1 364 . 1 . 1 63 63 VAL H H 1 8.349 0.01 . 1 . . . . . 63 VAL HN . 27797 1 365 . 1 . 1 63 63 VAL HA H 1 4.171 0.01 . 1 . . . . . 63 VAL HA . 27797 1 366 . 1 . 1 63 63 VAL C C 13 176.375 0.02 . 1 . . . . . 63 VAL C . 27797 1 367 . 1 . 1 63 63 VAL CA C 13 62.409 0.02 . 1 . . . . . 63 VAL CA . 27797 1 368 . 1 . 1 63 63 VAL CB C 13 32.794 0.02 . 1 . . . . . 63 VAL CB . 27797 1 369 . 1 . 1 63 63 VAL N N 15 122.204 0.02 . 1 . . . . . 63 VAL N . 27797 1 370 . 1 . 1 64 64 THR H H 1 8.369 0.01 . 1 . . . . . 64 THR HN . 27797 1 371 . 1 . 1 64 64 THR HA H 1 4.345 0.01 . 1 . . . . . 64 THR HA . 27797 1 372 . 1 . 1 64 64 THR C C 13 174.059 0.02 . 1 . . . . . 64 THR C . 27797 1 373 . 1 . 1 64 64 THR CA C 13 61.947 0.02 . 1 . . . . . 64 THR CA . 27797 1 374 . 1 . 1 64 64 THR CB C 13 69.926 0.02 . 1 . . . . . 64 THR CB . 27797 1 375 . 1 . 1 64 64 THR N N 15 118.347 0.02 . 1 . . . . . 64 THR N . 27797 1 376 . 1 . 1 65 65 ASN H H 1 8.574 0.01 . 1 . . . . . 65 ASN HN . 27797 1 377 . 1 . 1 65 65 ASN HA H 1 4.754 0.01 . 1 . . . . . 65 ASN HA . 27797 1 378 . 1 . 1 65 65 ASN C C 13 175.246 0.02 . 1 . . . . . 65 ASN C . 27797 1 379 . 1 . 1 65 65 ASN CA C 13 53.245 0.02 . 1 . . . . . 65 ASN CA . 27797 1 380 . 1 . 1 65 65 ASN CB C 13 38.961 0.02 . 1 . . . . . 65 ASN CB . 27797 1 381 . 1 . 1 65 65 ASN N N 15 121.956 0.02 . 1 . . . . . 65 ASN N . 27797 1 382 . 1 . 1 66 66 VAL H H 1 8.287 0.01 . 1 . . . . . 66 VAL HN . 27797 1 383 . 1 . 1 66 66 VAL HA H 1 4.092 0.01 . 1 . . . . . 66 VAL HA . 27797 1 384 . 1 . 1 66 66 VAL C C 13 176.883 0.02 . 1 . . . . . 66 VAL C . 27797 1 385 . 1 . 1 66 66 VAL CA C 13 62.703 0.02 . 1 . . . . . 66 VAL CA . 27797 1 386 . 1 . 1 66 66 VAL CB C 13 32.521 0.02 . 1 . . . . . 66 VAL CB . 27797 1 387 . 1 . 1 66 66 VAL N N 15 120.939 0.02 . 1 . . . . . 66 VAL N . 27797 1 388 . 1 . 1 67 67 GLY H H 1 8.599 0.01 . 1 . . . . . 67 GLY HN . 27797 1 389 . 1 . 1 67 67 GLY HA2 H 1 3.960 0.01 . 1 . . . . . 67 GLY HA2 . 27797 1 390 . 1 . 1 67 67 GLY HA3 H 1 3.960 0.01 . 1 . . . . . 67 GLY HA3 . 27797 1 391 . 1 . 1 67 67 GLY C C 13 174.674 0.02 . 1 . . . . . 67 GLY C . 27797 1 392 . 1 . 1 67 67 GLY CA C 13 45.362 0.02 . 1 . . . . . 67 GLY CA . 27797 1 393 . 1 . 1 67 67 GLY N N 15 112.698 0.02 . 1 . . . . . 67 GLY N . 27797 1 394 . 1 . 1 68 68 GLY H H 1 8.271 0.01 . 1 . . . . . 68 GLY HN . 27797 1 395 . 1 . 1 68 68 GLY HA2 H 1 3.932 0.01 . 1 . . . . . 68 GLY HA2 . 27797 1 396 . 1 . 1 68 68 GLY HA3 H 1 3.932 0.01 . 1 . . . . . 68 GLY HA3 . 27797 1 397 . 1 . 1 68 68 GLY C C 13 173.731 0.02 . 1 . . . . . 68 GLY C . 27797 1 398 . 1 . 1 68 68 GLY CA C 13 45.005 0.02 . 1 . . . . . 68 GLY CA . 27797 1 399 . 1 . 1 68 68 GLY N N 15 108.937 0.02 . 1 . . . . . 68 GLY N . 27797 1 400 . 1 . 1 69 69 ALA H H 1 8.206 0.01 . 1 . . . . . 69 ALA HN . 27797 1 401 . 1 . 1 69 69 ALA HA H 1 4.326 0.01 . 1 . . . . . 69 ALA HA . 27797 1 402 . 1 . 1 69 69 ALA C C 13 177.667 0.02 . 1 . . . . . 69 ALA C . 27797 1 403 . 1 . 1 69 69 ALA CA C 13 52.426 0.02 . 1 . . . . . 69 ALA CA . 27797 1 404 . 1 . 1 69 69 ALA CB C 13 19.337 0.02 . 1 . . . . . 69 ALA CB . 27797 1 405 . 1 . 1 69 69 ALA N N 15 123.832 0.02 . 1 . . . . . 69 ALA N . 27797 1 406 . 1 . 1 70 70 VAL H H 1 8.262 0.01 . 1 . . . . . 70 VAL HN . 27797 1 407 . 1 . 1 70 70 VAL HA H 1 4.072 0.01 . 1 . . . . . 70 VAL HA . 27797 1 408 . 1 . 1 70 70 VAL C C 13 176.350 0.02 . 1 . . . . . 70 VAL C . 27797 1 409 . 1 . 1 70 70 VAL CA C 13 62.437 0.02 . 1 . . . . . 70 VAL CA . 27797 1 410 . 1 . 1 70 70 VAL CB C 13 32.816 0.02 . 1 . . . . . 70 VAL CB . 27797 1 411 . 1 . 1 70 70 VAL N N 15 120.616 0.02 . 1 . . . . . 70 VAL N . 27797 1 412 . 1 . 1 71 71 VAL H H 1 8.442 0.01 . 1 . . . . . 71 VAL HN . 27797 1 413 . 1 . 1 71 71 VAL HA H 1 4.207 0.01 . 1 . . . . . 71 VAL HA . 27797 1 414 . 1 . 1 71 71 VAL C C 13 176.298 0.02 . 1 . . . . . 71 VAL C . 27797 1 415 . 1 . 1 71 71 VAL CA C 13 62.247 0.02 . 1 . . . . . 71 VAL CA . 27797 1 416 . 1 . 1 71 71 VAL CB C 13 32.822 0.02 . 1 . . . . . 71 VAL CB . 27797 1 417 . 1 . 1 71 71 VAL N N 15 125.613 0.02 . 1 . . . . . 71 VAL N . 27797 1 418 . 1 . 1 72 72 THR H H 1 8.359 0.01 . 1 . . . . . 72 THR HN . 27797 1 419 . 1 . 1 72 72 THR HA H 1 4.346 0.01 . 1 . . . . . 72 THR HA . 27797 1 420 . 1 . 1 72 72 THR C C 13 174.907 0.02 . 1 . . . . . 72 THR C . 27797 1 421 . 1 . 1 72 72 THR CA C 13 61.942 0.02 . 1 . . . . . 72 THR CA . 27797 1 422 . 1 . 1 72 72 THR CB C 13 70.020 0.02 . 1 . . . . . 72 THR CB . 27797 1 423 . 1 . 1 72 72 THR N N 15 118.874 0.02 . 1 . . . . . 72 THR N . 27797 1 424 . 1 . 1 73 73 GLY H H 1 8.479 0.01 . 1 . . . . . 73 GLY HN . 27797 1 425 . 1 . 1 73 73 GLY HA2 H 1 3.982 0.01 . 1 . . . . . 73 GLY HA2 . 27797 1 426 . 1 . 1 73 73 GLY HA3 H 1 3.982 0.01 . 1 . . . . . 73 GLY HA3 . 27797 1 427 . 1 . 1 73 73 GLY C C 13 173.991 0.02 . 1 . . . . . 73 GLY C . 27797 1 428 . 1 . 1 73 73 GLY CA C 13 45.411 0.02 . 1 . . . . . 73 GLY CA . 27797 1 429 . 1 . 1 73 73 GLY N N 15 111.508 0.02 . 1 . . . . . 73 GLY N . 27797 1 430 . 1 . 1 74 74 VAL H H 1 8.124 0.01 . 1 . . . . . 74 VAL HN . 27797 1 431 . 1 . 1 74 74 VAL HA H 1 4.171 0.01 . 1 . . . . . 74 VAL HA . 27797 1 432 . 1 . 1 74 74 VAL C C 13 176.552 0.02 . 1 . . . . . 74 VAL C . 27797 1 433 . 1 . 1 74 74 VAL CA C 13 62.395 0.02 . 1 . . . . . 74 VAL CA . 27797 1 434 . 1 . 1 74 74 VAL CB C 13 32.831 0.02 . 1 . . . . . 74 VAL CB . 27797 1 435 . 1 . 1 74 74 VAL N N 15 119.720 0.02 . 1 . . . . . 74 VAL N . 27797 1 436 . 1 . 1 75 75 THR H H 1 8.353 0.01 . 1 . . . . . 75 THR HN . 27797 1 437 . 1 . 1 75 75 THR HA H 1 4.290 0.01 . 1 . . . . . 75 THR HA . 27797 1 438 . 1 . 1 75 75 THR C C 13 174.050 0.02 . 1 . . . . . 75 THR C . 27797 1 439 . 1 . 1 75 75 THR CA C 13 62.118 0.02 . 1 . . . . . 75 THR CA . 27797 1 440 . 1 . 1 75 75 THR CB C 13 69.847 0.02 . 1 . . . . . 75 THR CB . 27797 1 441 . 1 . 1 75 75 THR N N 15 119.130 0.02 . 1 . . . . . 75 THR N . 27797 1 442 . 1 . 1 76 76 ALA H H 1 8.422 0.01 . 1 . . . . . 76 ALA HN . 27797 1 443 . 1 . 1 76 76 ALA HA H 1 4.318 0.01 . 1 . . . . . 76 ALA HA . 27797 1 444 . 1 . 1 76 76 ALA C C 13 177.554 0.02 . 1 . . . . . 76 ALA C . 27797 1 445 . 1 . 1 76 76 ALA CA C 13 52.451 0.02 . 1 . . . . . 76 ALA CA . 27797 1 446 . 1 . 1 76 76 ALA CB C 13 19.338 0.02 . 1 . . . . . 76 ALA CB . 27797 1 447 . 1 . 1 76 76 ALA N N 15 127.595 0.02 . 1 . . . . . 76 ALA N . 27797 1 448 . 1 . 1 77 77 VAL H H 1 8.199 0.01 . 1 . . . . . 77 VAL HN . 27797 1 449 . 1 . 1 77 77 VAL HA H 1 4.038 0.01 . 1 . . . . . 77 VAL HA . 27797 1 450 . 1 . 1 77 77 VAL C C 13 176.005 0.02 . 1 . . . . . 77 VAL C . 27797 1 451 . 1 . 1 77 77 VAL CA C 13 62.365 0.02 . 1 . . . . . 77 VAL CA . 27797 1 452 . 1 . 1 77 77 VAL CB C 13 32.804 0.02 . 1 . . . . . 77 VAL CB . 27797 1 453 . 1 . 1 77 77 VAL N N 15 120.264 0.02 . 1 . . . . . 77 VAL N . 27797 1 454 . 1 . 1 78 78 ALA H H 1 8.463 0.01 . 1 . . . . . 78 ALA HN . 27797 1 455 . 1 . 1 78 78 ALA HA H 1 4.275 0.01 . 1 . . . . . 78 ALA HA . 27797 1 456 . 1 . 1 78 78 ALA C C 13 177.626 0.02 . 1 . . . . . 78 ALA C . 27797 1 457 . 1 . 1 78 78 ALA CA C 13 52.471 0.02 . 1 . . . . . 78 ALA CA . 27797 1 458 . 1 . 1 78 78 ALA CB C 13 19.055 0.02 . 1 . . . . . 78 ALA CB . 27797 1 459 . 1 . 1 78 78 ALA N N 15 128.280 0.02 . 1 . . . . . 78 ALA N . 27797 1 460 . 1 . 1 79 79 GLN H H 1 8.432 0.01 . 1 . . . . . 79 GLN HN . 27797 1 461 . 1 . 1 79 79 GLN HA H 1 4.260 0.01 . 1 . . . . . 79 GLN HA . 27797 1 462 . 1 . 1 79 79 GLN C C 13 175.953 0.02 . 1 . . . . . 79 GLN C . 27797 1 463 . 1 . 1 79 79 GLN CA C 13 55.669 0.02 . 1 . . . . . 79 GLN CA . 27797 1 464 . 1 . 1 79 79 GLN CB C 13 29.575 0.02 . 1 . . . . . 79 GLN CB . 27797 1 465 . 1 . 1 79 79 GLN N N 15 120.416 0.02 . 1 . . . . . 79 GLN N . 27797 1 466 . 1 . 1 80 80 RF9 H H 1 8.481 0.01 . 1 . . . . . 80 RF9 HN . 27797 1 467 . 1 . 1 80 80 RF9 HA H 1 4.325 0.01 . 1 . . . . . 80 RF9 HA . 27797 1 468 . 1 . 1 80 80 RF9 C C 13 176.650 0.02 . 1 . . . . . 80 RF9 C . 27797 1 469 . 1 . 1 80 80 RF9 CA C 13 56.544 0.02 . 1 . . . . . 80 RF9 CA . 27797 1 470 . 1 . 1 80 80 RF9 CB C 13 33.112 0.02 . 1 . . . . . 80 RF9 CB . 27797 1 471 . 1 . 1 80 80 RF9 N N 15 123.444 0.02 . 1 . . . . . 80 RF9 N . 27797 1 472 . 1 . 1 81 81 THR H H 1 8.339 0.01 . 1 . . . . . 81 THR HN . 27797 1 473 . 1 . 1 81 81 THR HA H 1 4.340 0.01 . 1 . . . . . 81 THR HA . 27797 1 474 . 1 . 1 81 81 THR C C 13 174.383 0.02 . 1 . . . . . 81 THR C . 27797 1 475 . 1 . 1 81 81 THR CA C 13 62.094 0.02 . 1 . . . . . 81 THR CA . 27797 1 476 . 1 . 1 81 81 THR CB C 13 70.030 0.02 . 1 . . . . . 81 THR CB . 27797 1 477 . 1 . 1 81 81 THR N N 15 117.027 0.02 . 1 . . . . . 81 THR N . 27797 1 478 . 1 . 1 82 82 VAL H H 1 8.352 0.01 . 1 . . . . . 82 VAL HN . 27797 1 479 . 1 . 1 82 82 VAL HA H 1 4.120 0.01 . 1 . . . . . 82 VAL HA . 27797 1 480 . 1 . 1 82 82 VAL C C 13 176.154 0.02 . 1 . . . . . 82 VAL C . 27797 1 481 . 1 . 1 82 82 VAL CA C 13 62.313 0.02 . 1 . . . . . 82 VAL CA . 27797 1 482 . 1 . 1 82 82 VAL CB C 13 32.822 0.02 . 1 . . . . . 82 VAL CB . 27797 1 483 . 1 . 1 82 82 VAL N N 15 123.249 0.02 . 1 . . . . . 82 VAL N . 27797 1 484 . 1 . 1 83 83 GLU H H 1 8.631 0.01 . 1 . . . . . 83 GLU HN . 27797 1 485 . 1 . 1 83 83 GLU HA H 1 4.256 0.01 . 1 . . . . . 83 GLU HA . 27797 1 486 . 1 . 1 83 83 GLU C C 13 177.055 0.02 . 1 . . . . . 83 GLU C . 27797 1 487 . 1 . 1 83 83 GLU CA C 13 56.842 0.02 . 1 . . . . . 83 GLU CA . 27797 1 488 . 1 . 1 83 83 GLU CB C 13 30.178 0.02 . 1 . . . . . 83 GLU CB . 27797 1 489 . 1 . 1 83 83 GLU N N 15 125.504 0.02 . 1 . . . . . 83 GLU N . 27797 1 490 . 1 . 1 84 84 GLY H H 1 8.575 0.01 . 1 . . . . . 84 GLY HN . 27797 1 491 . 1 . 1 84 84 GLY HA2 H 1 3.935 0.01 . 1 . . . . . 84 GLY HA2 . 27797 1 492 . 1 . 1 84 84 GLY HA3 H 1 3.935 0.01 . 1 . . . . . 84 GLY HA3 . 27797 1 493 . 1 . 1 84 84 GLY C C 13 174.149 0.02 . 1 . . . . . 84 GLY C . 27797 1 494 . 1 . 1 84 84 GLY CA C 13 45.353 0.02 . 1 . . . . . 84 GLY CA . 27797 1 495 . 1 . 1 84 84 GLY N N 15 110.988 0.02 . 1 . . . . . 84 GLY N . 27797 1 496 . 1 . 1 85 85 ALA H H 1 8.296 0.01 . 1 . . . . . 85 ALA HN . 27797 1 497 . 1 . 1 85 85 ALA HA H 1 4.294 0.01 . 1 . . . . . 85 ALA HA . 27797 1 498 . 1 . 1 85 85 ALA C C 13 178.503 0.02 . 1 . . . . . 85 ALA C . 27797 1 499 . 1 . 1 85 85 ALA CA C 13 53.037 0.02 . 1 . . . . . 85 ALA CA . 27797 1 500 . 1 . 1 85 85 ALA CB C 13 19.069 0.02 . 1 . . . . . 85 ALA CB . 27797 1 501 . 1 . 1 85 85 ALA N N 15 124.052 0.02 . 1 . . . . . 85 ALA N . 27797 1 502 . 1 . 1 86 86 GLY H H 1 8.538 0.01 . 1 . . . . . 86 GLY HN . 27797 1 503 . 1 . 1 86 86 GLY HA2 H 1 3.959 0.01 . 1 . . . . . 86 GLY HA2 . 27797 1 504 . 1 . 1 86 86 GLY HA3 H 1 3.959 0.01 . 1 . . . . . 86 GLY HA3 . 27797 1 505 . 1 . 1 86 86 GLY C C 13 174.284 0.02 . 1 . . . . . 86 GLY C . 27797 1 506 . 1 . 1 86 86 GLY CA C 13 45.329 0.02 . 1 . . . . . 86 GLY CA . 27797 1 507 . 1 . 1 86 86 GLY N N 15 108.293 0.02 . 1 . . . . . 86 GLY N . 27797 1 508 . 1 . 1 87 87 SER H H 1 8.194 0.01 . 1 . . . . . 87 SER HN . 27797 1 509 . 1 . 1 87 87 SER HA H 1 4.452 0.01 . 1 . . . . . 87 SER HA . 27797 1 510 . 1 . 1 87 87 SER C C 13 174.676 0.02 . 1 . . . . . 87 SER C . 27797 1 511 . 1 . 1 87 87 SER CA C 13 58.586 0.02 . 1 . . . . . 87 SER CA . 27797 1 512 . 1 . 1 87 87 SER CB C 13 63.897 0.02 . 1 . . . . . 87 SER CB . 27797 1 513 . 1 . 1 87 87 SER N N 15 115.860 0.02 . 1 . . . . . 87 SER N . 27797 1 514 . 1 . 1 88 88 ILE H H 1 8.240 0.01 . 1 . . . . . 88 ILE HN . 27797 1 515 . 1 . 1 88 88 ILE HA H 1 4.149 0.01 . 1 . . . . . 88 ILE HA . 27797 1 516 . 1 . 1 88 88 ILE C C 13 176.242 0.02 . 1 . . . . . 88 ILE C . 27797 1 517 . 1 . 1 88 88 ILE CA C 13 61.238 0.02 . 1 . . . . . 88 ILE CA . 27797 1 518 . 1 . 1 88 88 ILE CB C 13 38.691 0.02 . 1 . . . . . 88 ILE CB . 27797 1 519 . 1 . 1 88 88 ILE N N 15 122.870 0.02 . 1 . . . . . 88 ILE N . 27797 1 520 . 1 . 1 89 89 ALA H H 1 8.399 0.01 . 1 . . . . . 89 ALA HN . 27797 1 521 . 1 . 1 89 89 ALA HA H 1 4.233 0.01 . 1 . . . . . 89 ALA HA . 27797 1 522 . 1 . 1 89 89 ALA C C 13 177.524 0.02 . 1 . . . . . 89 ALA C . 27797 1 523 . 1 . 1 89 89 ALA CA C 13 52.741 0.02 . 1 . . . . . 89 ALA CA . 27797 1 524 . 1 . 1 89 89 ALA CB C 13 19.049 0.02 . 1 . . . . . 89 ALA CB . 27797 1 525 . 1 . 1 89 89 ALA N N 15 128.306 0.02 . 1 . . . . . 89 ALA N . 27797 1 526 . 1 . 1 90 90 ALA H H 1 8.267 0.01 . 1 . . . . . 90 ALA HN . 27797 1 527 . 1 . 1 90 90 ALA HA H 1 4.235 0.01 . 1 . . . . . 90 ALA HA . 27797 1 528 . 1 . 1 90 90 ALA C C 13 177.705 0.02 . 1 . . . . . 90 ALA C . 27797 1 529 . 1 . 1 90 90 ALA CA C 13 52.453 0.02 . 1 . . . . . 90 ALA CA . 27797 1 530 . 1 . 1 90 90 ALA CB C 13 19.066 0.02 . 1 . . . . . 90 ALA CB . 27797 1 531 . 1 . 1 90 90 ALA N N 15 123.560 0.02 . 1 . . . . . 90 ALA N . 27797 1 532 . 1 . 1 91 91 ALA H H 1 8.346 0.01 . 1 . . . . . 91 ALA HN . 27797 1 533 . 1 . 1 91 91 ALA HA H 1 4.344 0.01 . 1 . . . . . 91 ALA HA . 27797 1 534 . 1 . 1 91 91 ALA C C 13 178.131 0.02 . 1 . . . . . 91 ALA C . 27797 1 535 . 1 . 1 91 91 ALA CA C 13 52.740 0.02 . 1 . . . . . 91 ALA CA . 27797 1 536 . 1 . 1 91 91 ALA CB C 13 19.053 0.02 . 1 . . . . . 91 ALA CB . 27797 1 537 . 1 . 1 91 91 ALA N N 15 123.712 0.02 . 1 . . . . . 91 ALA N . 27797 1 538 . 1 . 1 92 92 THR H H 1 8.156 0.01 . 1 . . . . . 92 THR HN . 27797 1 539 . 1 . 1 92 92 THR HA H 1 4.286 0.01 . 1 . . . . . 92 THR HA . 27797 1 540 . 1 . 1 92 92 THR C C 13 175.146 0.02 . 1 . . . . . 92 THR C . 27797 1 541 . 1 . 1 92 92 THR CA C 13 62.121 0.02 . 1 . . . . . 92 THR CA . 27797 1 542 . 1 . 1 92 92 THR CB C 13 70.006 0.02 . 1 . . . . . 92 THR CB . 27797 1 543 . 1 . 1 92 92 THR N N 15 112.862 0.02 . 1 . . . . . 92 THR N . 27797 1 544 . 1 . 1 93 93 GLY H H 1 8.361 0.01 . 1 . . . . . 93 GLY HN . 27797 1 545 . 1 . 1 93 93 GLY HA2 H 1 3.880 0.01 . 1 . . . . . 93 GLY HA2 . 27797 1 546 . 1 . 1 93 93 GLY HA3 H 1 3.880 0.01 . 1 . . . . . 93 GLY HA3 . 27797 1 547 . 1 . 1 93 93 GLY C C 13 173.583 0.02 . 1 . . . . . 93 GLY C . 27797 1 548 . 1 . 1 93 93 GLY CA C 13 45.139 0.02 . 1 . . . . . 93 GLY CA . 27797 1 549 . 1 . 1 93 93 GLY N N 15 110.819 0.02 . 1 . . . . . 93 GLY N . 27797 1 550 . 1 . 1 94 94 PHE H H 1 8.126 0.01 . 1 . . . . . 94 PHE HN . 27797 1 551 . 1 . 1 94 94 PHE HA H 1 4.603 0.01 . 1 . . . . . 94 PHE HA . 27797 1 552 . 1 . 1 94 94 PHE C C 13 175.448 0.02 . 1 . . . . . 94 PHE C . 27797 1 553 . 1 . 1 94 94 PHE CA C 13 57.734 0.02 . 1 . . . . . 94 PHE CA . 27797 1 554 . 1 . 1 94 94 PHE CB C 13 39.777 0.02 . 1 . . . . . 94 PHE CB . 27797 1 555 . 1 . 1 94 94 PHE N N 15 120.438 0.02 . 1 . . . . . 94 PHE N . 27797 1 556 . 1 . 1 95 95 VAL H H 1 8.131 0.01 . 1 . . . . . 95 VAL HN . 27797 1 557 . 1 . 1 95 95 VAL HA H 1 3.988 0.01 . 1 . . . . . 95 VAL HA . 27797 1 558 . 1 . 1 95 95 VAL C C 13 175.422 0.02 . 1 . . . . . 95 VAL C . 27797 1 559 . 1 . 1 95 95 VAL CA C 13 62.114 0.02 . 1 . . . . . 95 VAL CA . 27797 1 560 . 1 . 1 95 95 VAL CB C 13 33.097 0.02 . 1 . . . . . 95 VAL CB . 27797 1 561 . 1 . 1 95 95 VAL N N 15 123.952 0.02 . 1 . . . . . 95 VAL N . 27797 1 562 . 1 . 1 96 96 RF9 H H 1 8.440 0.01 . 1 . . . . . 96 RF9 HN . 27797 1 563 . 1 . 1 96 96 RF9 HA H 1 4.207 0.01 . 1 . . . . . 96 RF9 HA . 27797 1 564 . 1 . 1 96 96 RF9 C C 13 176.491 0.02 . 1 . . . . . 96 RF9 C . 27797 1 565 . 1 . 1 96 96 RF9 CA C 13 56.552 0.02 . 1 . . . . . 96 RF9 CA . 27797 1 566 . 1 . 1 96 96 RF9 CB C 13 33.111 0.02 . 1 . . . . . 96 RF9 CB . 27797 1 567 . 1 . 1 96 96 RF9 N N 15 126.452 0.02 . 1 . . . . . 96 RF9 N . 27797 1 568 . 1 . 1 97 97 RF9 H H 1 8.494 0.01 . 1 . . . . . 97 RF9 HN . 27797 1 569 . 1 . 1 97 97 RF9 HA H 1 4.266 0.01 . 1 . . . . . 97 RF9 HA . 27797 1 570 . 1 . 1 97 97 RF9 C C 13 176.335 0.02 . 1 . . . . . 97 RF9 C . 27797 1 571 . 1 . 1 97 97 RF9 CA C 13 56.551 0.02 . 1 . . . . . 97 RF9 CA . 27797 1 572 . 1 . 1 97 97 RF9 CB C 13 33.110 0.02 . 1 . . . . . 97 RF9 CB . 27797 1 573 . 1 . 1 97 97 RF9 N N 15 123.681 0.02 . 1 . . . . . 97 RF9 N . 27797 1 574 . 1 . 1 98 98 ASP H H 1 8.442 0.01 . 1 . . . . . 98 ASP HN . 27797 1 575 . 1 . 1 98 98 ASP HA H 1 4.535 0.01 . 1 . . . . . 98 ASP HA . 27797 1 576 . 1 . 1 98 98 ASP C C 13 176.218 0.02 . 1 . . . . . 98 ASP C . 27797 1 577 . 1 . 1 98 98 ASP CA C 13 54.504 0.02 . 1 . . . . . 98 ASP CA . 27797 1 578 . 1 . 1 98 98 ASP CB C 13 41.022 0.02 . 1 . . . . . 98 ASP CB . 27797 1 579 . 1 . 1 98 98 ASP N N 15 121.353 0.02 . 1 . . . . . 98 ASP N . 27797 1 580 . 1 . 1 99 99 GLN H H 1 8.393 0.01 . 1 . . . . . 99 GLN HN . 27797 1 581 . 1 . 1 99 99 GLN HA H 1 4.307 0.01 . 1 . . . . . 99 GLN HA . 27797 1 582 . 1 . 1 99 99 GLN C C 13 176.044 0.02 . 1 . . . . . 99 GLN C . 27797 1 583 . 1 . 1 99 99 GLN CA C 13 55.679 0.02 . 1 . . . . . 99 GLN CA . 27797 1 584 . 1 . 1 99 99 GLN CB C 13 29.313 0.02 . 1 . . . . . 99 GLN CB . 27797 1 585 . 1 . 1 99 99 GLN N N 15 120.459 0.02 . 1 . . . . . 99 GLN N . 27797 1 586 . 1 . 1 100 100 LEU H H 1 8.358 0.01 . 1 . . . . . 100 LEU HN . 27797 1 587 . 1 . 1 100 100 LEU HA H 1 4.316 0.01 . 1 . . . . . 100 LEU HA . 27797 1 588 . 1 . 1 100 100 LEU C C 13 178.034 0.02 . 1 . . . . . 100 LEU C . 27797 1 589 . 1 . 1 100 100 LEU CA C 13 55.385 0.02 . 1 . . . . . 100 LEU CA . 27797 1 590 . 1 . 1 100 100 LEU CB C 13 42.166 0.02 . 1 . . . . . 100 LEU CB . 27797 1 591 . 1 . 1 100 100 LEU N N 15 123.176 0.02 . 1 . . . . . 100 LEU N . 27797 1 592 . 1 . 1 101 101 GLY H H 1 8.539 0.01 . 1 . . . . . 101 GLY HN . 27797 1 593 . 1 . 1 101 101 GLY HA2 H 1 3.934 0.01 . 1 . . . . . 101 GLY HA2 . 27797 1 594 . 1 . 1 101 101 GLY HA3 H 1 3.934 0.01 . 1 . . . . . 101 GLY HA3 . 27797 1 595 . 1 . 1 101 101 GLY C C 13 174.166 0.02 . 1 . . . . . 101 GLY C . 27797 1 596 . 1 . 1 101 101 GLY CA C 13 45.406 0.02 . 1 . . . . . 101 GLY CA . 27797 1 597 . 1 . 1 101 101 GLY N N 15 109.970 0.02 . 1 . . . . . 101 GLY N . 27797 1 598 . 1 . 1 102 102 RF9 H H 1 8.255 0.01 . 1 . . . . . 102 RF9 HN . 27797 1 599 . 1 . 1 102 102 RF9 HA H 1 4.287 0.01 . 1 . . . . . 102 RF9 HA . 27797 1 600 . 1 . 1 102 102 RF9 C C 13 176.490 0.02 . 1 . . . . . 102 RF9 C . 27797 1 601 . 1 . 1 102 102 RF9 CA C 13 56.260 0.02 . 1 . . . . . 102 RF9 CA . 27797 1 602 . 1 . 1 102 102 RF9 CB C 13 33.078 0.02 . 1 . . . . . 102 RF9 CB . 27797 1 603 . 1 . 1 102 102 RF9 N N 15 120.791 0.02 . 1 . . . . . 102 RF9 N . 27797 1 604 . 1 . 1 103 103 ASN H H 1 8.649 0.01 . 1 . . . . . 103 ASN HN . 27797 1 605 . 1 . 1 103 103 ASN HA H 1 4.672 0.01 . 1 . . . . . 103 ASN HA . 27797 1 606 . 1 . 1 103 103 ASN C C 13 175.243 0.02 . 1 . . . . . 103 ASN C . 27797 1 607 . 1 . 1 103 103 ASN CA C 13 53.340 0.02 . 1 . . . . . 103 ASN CA . 27797 1 608 . 1 . 1 103 103 ASN CB C 13 38.698 0.02 . 1 . . . . . 103 ASN CB . 27797 1 609 . 1 . 1 103 103 ASN N N 15 119.928 0.02 . 1 . . . . . 103 ASN N . 27797 1 610 . 1 . 1 104 104 GLU H H 1 8.503 0.01 . 1 . . . . . 104 GLU HN . 27797 1 611 . 1 . 1 104 104 GLU HA H 1 4.267 0.01 . 1 . . . . . 104 GLU HA . 27797 1 612 . 1 . 1 104 104 GLU C C 13 176.571 0.02 . 1 . . . . . 104 GLU C . 27797 1 613 . 1 . 1 104 104 GLU CA C 13 56.568 0.02 . 1 . . . . . 104 GLU CA . 27797 1 614 . 1 . 1 104 104 GLU CB C 13 30.182 0.02 . 1 . . . . . 104 GLU CB . 27797 1 615 . 1 . 1 104 104 GLU N N 15 121.581 0.02 . 1 . . . . . 104 GLU N . 27797 1 616 . 1 . 1 105 105 GLU H H 1 8.530 0.01 . 1 . . . . . 105 GLU HN . 27797 1 617 . 1 . 1 105 105 GLU HA H 1 4.255 0.01 . 1 . . . . . 105 GLU HA . 27797 1 618 . 1 . 1 105 105 GLU C C 13 177.020 0.02 . 1 . . . . . 105 GLU C . 27797 1 619 . 1 . 1 105 105 GLU CA C 13 57.058 0.02 . 1 . . . . . 105 GLU CA . 27797 1 620 . 1 . 1 105 105 GLU CB C 13 30.193 0.02 . 1 . . . . . 105 GLU CB . 27797 1 621 . 1 . 1 105 105 GLU N N 15 122.015 0.02 . 1 . . . . . 105 GLU N . 27797 1 622 . 1 . 1 106 106 GLY H H 1 8.474 0.01 . 1 . . . . . 106 GLY HN . 27797 1 623 . 1 . 1 106 106 GLY HA2 H 1 3.895 0.01 . 1 . . . . . 106 GLY HA2 . 27797 1 624 . 1 . 1 106 106 GLY HA3 H 1 3.895 0.01 . 1 . . . . . 106 GLY HA3 . 27797 1 625 . 1 . 1 106 106 GLY C C 13 173.421 0.02 . 1 . . . . . 106 GLY C . 27797 1 626 . 1 . 1 106 106 GLY CA C 13 45.128 0.02 . 1 . . . . . 106 GLY CA . 27797 1 627 . 1 . 1 106 106 GLY N N 15 110.265 0.02 . 1 . . . . . 106 GLY N . 27797 1 628 . 1 . 1 107 107 ALA H H 1 8.200 0.01 . 1 . . . . . 107 ALA HN . 27797 1 629 . 1 . 1 107 107 ALA HA H 1 4.587 0.01 . 1 . . . . . 107 ALA HA . 27797 1 630 . 1 . 1 107 107 ALA C C 13 175.594 0.02 . 1 . . . . . 107 ALA C . 27797 1 631 . 1 . 1 107 107 ALA CA C 13 50.423 0.02 . 1 . . . . . 107 ALA CA . 27797 1 632 . 1 . 1 107 107 ALA CB C 13 18.165 0.02 . 1 . . . . . 107 ALA CB . 27797 1 633 . 1 . 1 107 107 ALA N N 15 125.091 0.02 . 1 . . . . . 107 ALA N . 27797 1 634 . 1 . 1 108 108 PRO C C 13 177.058 0.02 . 1 . . . . . 108 PRO C . 27797 1 635 . 1 . 1 108 108 PRO CA C 13 63.010 0.02 . 1 . . . . . 108 PRO CA . 27797 1 636 . 1 . 1 108 108 PRO CB C 13 31.947 0.02 . 1 . . . . . 108 PRO CB . 27797 1 637 . 1 . 1 109 109 GLN H H 1 8.644 0.01 . 1 . . . . . 109 GLN HN . 27797 1 638 . 1 . 1 109 109 GLN HA H 1 4.292 0.01 . 1 . . . . . 109 GLN HA . 27797 1 639 . 1 . 1 109 109 GLN C C 13 176.023 0.02 . 1 . . . . . 109 GLN C . 27797 1 640 . 1 . 1 109 109 GLN CA C 13 55.672 0.02 . 1 . . . . . 109 GLN CA . 27797 1 641 . 1 . 1 109 109 GLN CB C 13 29.600 0.02 . 1 . . . . . 109 GLN CB . 27797 1 642 . 1 . 1 109 109 GLN N N 15 121.389 0.02 . 1 . . . . . 109 GLN N . 27797 1 643 . 1 . 1 110 110 GLU H H 1 8.580 0.01 . 1 . . . . . 110 GLU HN . 27797 1 644 . 1 . 1 110 110 GLU HA H 1 4.286 0.01 . 1 . . . . . 110 GLU HA . 27797 1 645 . 1 . 1 110 110 GLU C C 13 176.863 0.02 . 1 . . . . . 110 GLU C . 27797 1 646 . 1 . 1 110 110 GLU CA C 13 56.839 0.02 . 1 . . . . . 110 GLU CA . 27797 1 647 . 1 . 1 110 110 GLU CB C 13 30.471 0.02 . 1 . . . . . 110 GLU CB . 27797 1 648 . 1 . 1 110 110 GLU N N 15 122.779 0.02 . 1 . . . . . 110 GLU N . 27797 1 649 . 1 . 1 111 111 GLY H H 1 8.535 0.01 . 1 . . . . . 111 GLY HN . 27797 1 650 . 1 . 1 111 111 GLY HA2 H 1 3.936 0.01 . 1 . . . . . 111 GLY HA2 . 27797 1 651 . 1 . 1 111 111 GLY HA3 H 1 3.936 0.01 . 1 . . . . . 111 GLY HA3 . 27797 1 652 . 1 . 1 111 111 GLY C C 13 173.758 0.02 . 1 . . . . . 111 GLY C . 27797 1 653 . 1 . 1 111 111 GLY CA C 13 45.135 0.02 . 1 . . . . . 111 GLY CA . 27797 1 654 . 1 . 1 111 111 GLY N N 15 110.438 0.02 . 1 . . . . . 111 GLY N . 27797 1 655 . 1 . 1 112 112 ILE H H 1 8.055 0.01 . 1 . . . . . 112 ILE HN . 27797 1 656 . 1 . 1 112 112 ILE HA H 1 4.152 0.01 . 1 . . . . . 112 ILE HA . 27797 1 657 . 1 . 1 112 112 ILE C C 13 176.280 0.02 . 1 . . . . . 112 ILE C . 27797 1 658 . 1 . 1 112 112 ILE CA C 13 60.946 0.02 . 1 . . . . . 112 ILE CA . 27797 1 659 . 1 . 1 112 112 ILE CB C 13 38.681 0.02 . 1 . . . . . 112 ILE CB . 27797 1 660 . 1 . 1 112 112 ILE N N 15 120.281 0.02 . 1 . . . . . 112 ILE N . 27797 1 661 . 1 . 1 113 113 LEU H H 1 8.459 0.01 . 1 . . . . . 113 LEU HN . 27797 1 662 . 1 . 1 113 113 LEU HA H 1 4.368 0.01 . 1 . . . . . 113 LEU HA . 27797 1 663 . 1 . 1 113 113 LEU C C 13 177.138 0.02 . 1 . . . . . 113 LEU C . 27797 1 664 . 1 . 1 113 113 LEU CA C 13 55.094 0.02 . 1 . . . . . 113 LEU CA . 27797 1 665 . 1 . 1 113 113 LEU CB C 13 42.207 0.02 . 1 . . . . . 113 LEU CB . 27797 1 666 . 1 . 1 113 113 LEU N N 15 127.236 0.02 . 1 . . . . . 113 LEU N . 27797 1 667 . 1 . 1 114 114 GLU H H 1 8.467 0.01 . 1 . . . . . 114 GLU HN . 27797 1 668 . 1 . 1 114 114 GLU HA H 1 4.232 0.01 . 1 . . . . . 114 GLU HA . 27797 1 669 . 1 . 1 114 114 GLU C C 13 175.885 0.02 . 1 . . . . . 114 GLU C . 27797 1 670 . 1 . 1 114 114 GLU CA C 13 56.560 0.02 . 1 . . . . . 114 GLU CA . 27797 1 671 . 1 . 1 114 114 GLU CB C 13 30.486 0.02 . 1 . . . . . 114 GLU CB . 27797 1 672 . 1 . 1 114 114 GLU N N 15 122.510 0.02 . 1 . . . . . 114 GLU N . 27797 1 673 . 1 . 1 115 115 ASP H H 1 8.407 0.01 . 1 . . . . . 115 ASP HN . 27797 1 674 . 1 . 1 115 115 ASP HA H 1 4.534 0.01 . 1 . . . . . 115 ASP HA . 27797 1 675 . 1 . 1 115 115 ASP C C 13 175.789 0.02 . 1 . . . . . 115 ASP C . 27797 1 676 . 1 . 1 115 115 ASP CA C 13 54.219 0.02 . 1 . . . . . 115 ASP CA . 27797 1 677 . 1 . 1 115 115 ASP CB C 13 41.028 0.02 . 1 . . . . . 115 ASP CB . 27797 1 678 . 1 . 1 115 115 ASP N N 15 121.626 0.02 . 1 . . . . . 115 ASP N . 27797 1 679 . 1 . 1 116 116 MET H H 1 8.315 0.01 . 1 . . . . . 116 MET HN . 27797 1 680 . 1 . 1 116 116 MET HA H 1 4.777 0.01 . 1 . . . . . 116 MET HA . 27797 1 681 . 1 . 1 116 116 MET C C 13 174.089 0.02 . 1 . . . . . 116 MET C . 27797 1 682 . 1 . 1 116 116 MET CA C 13 53.329 0.02 . 1 . . . . . 116 MET CA . 27797 1 683 . 1 . 1 116 116 MET CB C 13 32.239 0.02 . 1 . . . . . 116 MET CB . 27797 1 684 . 1 . 1 116 116 MET N N 15 122.218 0.02 . 1 . . . . . 116 MET N . 27797 1 685 . 1 . 1 117 117 PRO C C 13 176.707 0.02 . 1 . . . . . 117 PRO C . 27797 1 686 . 1 . 1 117 117 PRO CA C 13 62.990 0.02 . 1 . . . . . 117 PRO CA . 27797 1 687 . 1 . 1 117 117 PRO CB C 13 32.092 0.02 . 1 . . . . . 117 PRO CB . 27797 1 688 . 1 . 1 118 118 VAL H H 1 8.351 0.01 . 1 . . . . . 118 VAL HN . 27797 1 689 . 1 . 1 118 118 VAL HA H 1 4.041 0.01 . 1 . . . . . 118 VAL HA . 27797 1 690 . 1 . 1 118 118 VAL C C 13 175.770 0.02 . 1 . . . . . 118 VAL C . 27797 1 691 . 1 . 1 118 118 VAL CA C 13 62.108 0.02 . 1 . . . . . 118 VAL CA . 27797 1 692 . 1 . 1 118 118 VAL CB C 13 33.110 0.02 . 1 . . . . . 118 VAL CB . 27797 1 693 . 1 . 1 118 118 VAL N N 15 120.981 0.02 . 1 . . . . . 118 VAL N . 27797 1 694 . 1 . 1 119 119 ASP H H 1 8.570 0.01 . 1 . . . . . 119 ASP HN . 27797 1 695 . 1 . 1 119 119 ASP HA H 1 4.862 0.01 . 1 . . . . . 119 ASP HA . 27797 1 696 . 1 . 1 119 119 ASP C C 13 174.705 0.02 . 1 . . . . . 119 ASP C . 27797 1 697 . 1 . 1 119 119 ASP CA C 13 52.162 0.02 . 1 . . . . . 119 ASP CA . 27797 1 698 . 1 . 1 119 119 ASP CB C 13 41.020 0.02 . 1 . . . . . 119 ASP CB . 27797 1 699 . 1 . 1 119 119 ASP N N 15 126.152 0.02 . 1 . . . . . 119 ASP N . 27797 1 700 . 1 . 1 120 120 PRO C C 13 176.907 0.02 . 1 . . . . . 120 PRO C . 27797 1 701 . 1 . 1 120 120 PRO CA C 13 63.579 0.02 . 1 . . . . . 120 PRO CA . 27797 1 702 . 1 . 1 120 120 PRO CB C 13 32.231 0.02 . 1 . . . . . 120 PRO CB . 27797 1 703 . 1 . 1 121 121 ASP H H 1 8.420 0.01 . 1 . . . . . 121 ASP HN . 27797 1 704 . 1 . 1 121 121 ASP HA H 1 4.589 0.01 . 1 . . . . . 121 ASP HA . 27797 1 705 . 1 . 1 121 121 ASP C C 13 176.179 0.02 . 1 . . . . . 121 ASP C . 27797 1 706 . 1 . 1 121 121 ASP CA C 13 54.514 0.02 . 1 . . . . . 121 ASP CA . 27797 1 707 . 1 . 1 121 121 ASP CB C 13 40.733 0.02 . 1 . . . . . 121 ASP CB . 27797 1 708 . 1 . 1 121 121 ASP N N 15 119.399 0.02 . 1 . . . . . 121 ASP N . 27797 1 709 . 1 . 1 122 122 ASN H H 1 8.154 0.01 . 1 . . . . . 122 ASN HN . 27797 1 710 . 1 . 1 122 122 ASN HA H 1 4.670 0.01 . 1 . . . . . 122 ASN HA . 27797 1 711 . 1 . 1 122 122 ASN C C 13 175.398 0.02 . 1 . . . . . 122 ASN C . 27797 1 712 . 1 . 1 122 122 ASN CA C 13 53.378 0.02 . 1 . . . . . 122 ASN CA . 27797 1 713 . 1 . 1 122 122 ASN CB C 13 39.274 0.02 . 1 . . . . . 122 ASN CB . 27797 1 714 . 1 . 1 122 122 ASN N N 15 119.221 0.02 . 1 . . . . . 122 ASN N . 27797 1 715 . 1 . 1 123 123 GLU H H 1 8.426 0.01 . 1 . . . . . 123 GLU HN . 27797 1 716 . 1 . 1 123 123 GLU HA H 1 4.180 0.01 . 1 . . . . . 123 GLU HA . 27797 1 717 . 1 . 1 123 123 GLU C C 13 176.082 0.02 . 1 . . . . . 123 GLU C . 27797 1 718 . 1 . 1 123 123 GLU CA C 13 56.845 0.02 . 1 . . . . . 123 GLU CA . 27797 1 719 . 1 . 1 123 123 GLU CB C 13 29.903 0.02 . 1 . . . . . 123 GLU CB . 27797 1 720 . 1 . 1 123 123 GLU N N 15 121.908 0.02 . 1 . . . . . 123 GLU N . 27797 1 721 . 1 . 1 124 124 ALA H H 1 8.273 0.01 . 1 . . . . . 124 ALA HN . 27797 1 722 . 1 . 1 124 124 ALA HA H 1 4.258 0.01 . 1 . . . . . 124 ALA HA . 27797 1 723 . 1 . 1 124 124 ALA C C 13 177.215 0.02 . 1 . . . . . 124 ALA C . 27797 1 724 . 1 . 1 124 124 ALA CA C 13 52.451 0.02 . 1 . . . . . 124 ALA CA . 27797 1 725 . 1 . 1 124 124 ALA CB C 13 19.056 0.02 . 1 . . . . . 124 ALA CB . 27797 1 726 . 1 . 1 124 124 ALA N N 15 124.555 0.02 . 1 . . . . . 124 ALA N . 27797 1 727 . 1 . 1 125 125 TYR H H 1 8.073 0.01 . 1 . . . . . 125 TYR HN . 27797 1 728 . 1 . 1 125 125 TYR HA H 1 4.508 0.01 . 1 . . . . . 125 TYR HA . 27797 1 729 . 1 . 1 125 125 TYR C C 13 175.321 0.02 . 1 . . . . . 125 TYR C . 27797 1 730 . 1 . 1 125 125 TYR CA C 13 57.739 0.02 . 1 . . . . . 125 TYR CA . 27797 1 731 . 1 . 1 125 125 TYR CB C 13 38.972 0.02 . 1 . . . . . 125 TYR CB . 27797 1 732 . 1 . 1 125 125 TYR N N 15 120.134 0.02 . 1 . . . . . 125 TYR N . 27797 1 733 . 1 . 1 126 126 GLU H H 1 8.168 0.01 . 1 . . . . . 126 GLU HN . 27797 1 734 . 1 . 1 126 126 GLU HA H 1 4.233 0.01 . 1 . . . . . 126 GLU HA . 27797 1 735 . 1 . 1 126 126 GLU C C 13 175.398 0.02 . 1 . . . . . 126 GLU C . 27797 1 736 . 1 . 1 126 126 GLU CA C 13 55.677 0.02 . 1 . . . . . 126 GLU CA . 27797 1 737 . 1 . 1 126 126 GLU CB C 13 30.770 0.02 . 1 . . . . . 126 GLU CB . 27797 1 738 . 1 . 1 126 126 GLU N N 15 124.020 0.02 . 1 . . . . . 126 GLU N . 27797 1 739 . 1 . 1 127 127 MET H H 1 8.462 0.01 . 1 . . . . . 127 MET HN . 27797 1 740 . 1 . 1 127 127 MET HA H 1 4.644 0.01 . 1 . . . . . 127 MET HA . 27797 1 741 . 1 . 1 127 127 MET C C 13 174.250 0.02 . 1 . . . . . 127 MET C . 27797 1 742 . 1 . 1 127 127 MET CA C 13 53.338 0.02 . 1 . . . . . 127 MET CA . 27797 1 743 . 1 . 1 127 127 MET CB C 13 32.277 0.02 . 1 . . . . . 127 MET CB . 27797 1 744 . 1 . 1 127 127 MET N N 15 124.112 0.02 . 1 . . . . . 127 MET N . 27797 1 745 . 1 . 1 128 128 PRO C C 13 176.882 0.02 . 1 . . . . . 128 PRO C . 27797 1 746 . 1 . 1 128 128 PRO CA C 13 63.017 0.02 . 1 . . . . . 128 PRO CA . 27797 1 747 . 1 . 1 128 128 PRO CB C 13 32.230 0.02 . 1 . . . . . 128 PRO CB . 27797 1 748 . 1 . 1 129 129 SER H H 1 8.534 0.01 . 1 . . . . . 129 SER HN . 27797 1 749 . 1 . 1 129 129 SER HA H 1 4.398 0.01 . 1 . . . . . 129 SER HA . 27797 1 750 . 1 . 1 129 129 SER C C 13 174.799 0.02 . 1 . . . . . 129 SER C . 27797 1 751 . 1 . 1 129 129 SER CA C 13 58.342 0.02 . 1 . . . . . 129 SER CA . 27797 1 752 . 1 . 1 129 129 SER CB C 13 63.886 0.02 . 1 . . . . . 129 SER CB . 27797 1 753 . 1 . 1 129 129 SER N N 15 116.901 0.02 . 1 . . . . . 129 SER N . 27797 1 754 . 1 . 1 130 130 GLU H H 1 8.622 0.01 . 1 . . . . . 130 GLU HN . 27797 1 755 . 1 . 1 130 130 GLU HA H 1 4.289 0.01 . 1 . . . . . 130 GLU HA . 27797 1 756 . 1 . 1 130 130 GLU C C 13 176.532 0.02 . 1 . . . . . 130 GLU C . 27797 1 757 . 1 . 1 130 130 GLU CA C 13 56.562 0.02 . 1 . . . . . 130 GLU CA . 27797 1 758 . 1 . 1 130 130 GLU CB C 13 30.185 0.02 . 1 . . . . . 130 GLU CB . 27797 1 759 . 1 . 1 130 130 GLU N N 15 123.258 0.02 . 1 . . . . . 130 GLU N . 27797 1 760 . 1 . 1 131 131 GLU H H 1 8.518 0.01 . 1 . . . . . 131 GLU HN . 27797 1 761 . 1 . 1 131 131 GLU HA H 1 4.246 0.01 . 1 . . . . . 131 GLU HA . 27797 1 762 . 1 . 1 131 131 GLU C C 13 176.979 0.02 . 1 . . . . . 131 GLU C . 27797 1 763 . 1 . 1 131 131 GLU CA C 13 56.854 0.02 . 1 . . . . . 131 GLU CA . 27797 1 764 . 1 . 1 131 131 GLU CB C 13 30.181 0.02 . 1 . . . . . 131 GLU CB . 27797 1 765 . 1 . 1 131 131 GLU N N 15 121.913 0.02 . 1 . . . . . 131 GLU N . 27797 1 766 . 1 . 1 132 132 GLY H H 1 8.460 0.01 . 1 . . . . . 132 GLY HN . 27797 1 767 . 1 . 1 132 132 GLY HA2 H 1 3.908 0.01 . 1 . . . . . 132 GLY HA2 . 27797 1 768 . 1 . 1 132 132 GLY HA3 H 1 3.908 0.01 . 1 . . . . . 132 GLY HA3 . 27797 1 769 . 1 . 1 132 132 GLY C C 13 173.836 0.02 . 1 . . . . . 132 GLY C . 27797 1 770 . 1 . 1 132 132 GLY CA C 13 45.104 0.02 . 1 . . . . . 132 GLY CA . 27797 1 771 . 1 . 1 132 132 GLY N N 15 110.073 0.02 . 1 . . . . . 132 GLY N . 27797 1 772 . 1 . 1 133 133 TYR H H 1 8.101 0.01 . 1 . . . . . 133 TYR HN . 27797 1 773 . 1 . 1 133 133 TYR HA H 1 4.481 0.01 . 1 . . . . . 133 TYR HA . 27797 1 774 . 1 . 1 133 133 TYR C C 13 175.747 0.02 . 1 . . . . . 133 TYR C . 27797 1 775 . 1 . 1 133 133 TYR CA C 13 58.314 0.02 . 1 . . . . . 133 TYR CA . 27797 1 776 . 1 . 1 133 133 TYR CB C 13 38.693 0.02 . 1 . . . . . 133 TYR CB . 27797 1 777 . 1 . 1 133 133 TYR N N 15 120.395 0.02 . 1 . . . . . 133 TYR N . 27797 1 778 . 1 . 1 134 134 GLN H H 1 8.260 0.01 . 1 . . . . . 134 GLN HN . 27797 1 779 . 1 . 1 134 134 GLN HA H 1 4.234 0.01 . 1 . . . . . 134 GLN HA . 27797 1 780 . 1 . 1 134 134 GLN C C 13 174.851 0.02 . 1 . . . . . 134 GLN C . 27797 1 781 . 1 . 1 134 134 GLN CA C 13 55.390 0.02 . 1 . . . . . 134 GLN CA . 27797 1 782 . 1 . 1 134 134 GLN CB C 13 29.881 0.02 . 1 . . . . . 134 GLN CB . 27797 1 783 . 1 . 1 134 134 GLN N N 15 122.864 0.02 . 1 . . . . . 134 GLN N . 27797 1 784 . 1 . 1 135 135 ASP H H 1 8.272 0.01 . 1 . . . . . 135 ASP HN . 27797 1 785 . 1 . 1 135 135 ASP HA H 1 4.508 0.01 . 1 . . . . . 135 ASP HA . 27797 1 786 . 1 . 1 135 135 ASP C C 13 175.515 0.02 . 1 . . . . . 135 ASP C . 27797 1 787 . 1 . 1 135 135 ASP CA C 13 54.205 0.02 . 1 . . . . . 135 ASP CA . 27797 1 788 . 1 . 1 135 135 ASP CB C 13 41.035 0.02 . 1 . . . . . 135 ASP CB . 27797 1 789 . 1 . 1 135 135 ASP N N 15 121.801 0.02 . 1 . . . . . 135 ASP N . 27797 1 790 . 1 . 1 136 136 TYR H H 1 8.076 0.01 . 1 . . . . . 136 TYR HN . 27797 1 791 . 1 . 1 136 136 TYR HA H 1 4.535 0.01 . 1 . . . . . 136 TYR HA . 27797 1 792 . 1 . 1 136 136 TYR C C 13 175.081 0.02 . 1 . . . . . 136 TYR C . 27797 1 793 . 1 . 1 136 136 TYR CA C 13 57.663 0.02 . 1 . . . . . 136 TYR CA . 27797 1 794 . 1 . 1 136 136 TYR CB C 13 38.967 0.02 . 1 . . . . . 136 TYR CB . 27797 1 795 . 1 . 1 136 136 TYR N N 15 120.657 0.02 . 1 . . . . . 136 TYR N . 27797 1 796 . 1 . 1 137 137 GLU H H 1 8.288 0.01 . 1 . . . . . 137 GLU HN . 27797 1 797 . 1 . 1 137 137 GLU HA H 1 4.514 0.01 . 1 . . . . . 137 GLU HA . 27797 1 798 . 1 . 1 137 137 GLU C C 13 173.679 0.02 . 1 . . . . . 137 GLU C . 27797 1 799 . 1 . 1 137 137 GLU CA C 13 53.616 0.02 . 1 . . . . . 137 GLU CA . 27797 1 800 . 1 . 1 137 137 GLU CB C 13 30.185 0.02 . 1 . . . . . 137 GLU CB . 27797 1 801 . 1 . 1 137 137 GLU N N 15 125.529 0.02 . 1 . . . . . 137 GLU N . 27797 1 802 . 1 . 1 138 138 PRO C C 13 176.863 0.02 . 1 . . . . . 138 PRO C . 27797 1 803 . 1 . 1 138 138 PRO CA C 13 62.979 0.02 . 1 . . . . . 138 PRO CA . 27797 1 804 . 1 . 1 138 138 PRO CB C 13 32.236 0.02 . 1 . . . . . 138 PRO CB . 27797 1 805 . 1 . 1 139 139 GLU H H 1 8.564 0.01 . 1 . . . . . 139 GLU HN . 27797 1 806 . 1 . 1 139 139 GLU HA H 1 4.185 0.01 . 1 . . . . . 139 GLU HA . 27797 1 807 . 1 . 1 139 139 GLU C C 13 175.399 0.02 . 1 . . . . . 139 GLU C . 27797 1 808 . 1 . 1 139 139 GLU CA C 13 56.564 0.02 . 1 . . . . . 139 GLU CA . 27797 1 809 . 1 . 1 139 139 GLU CB C 13 30.185 0.02 . 1 . . . . . 139 GLU CB . 27797 1 810 . 1 . 1 139 139 GLU N N 15 121.702 0.02 . 1 . . . . . 139 GLU N . 27797 1 811 . 1 . 1 140 140 ALA H H 1 8.041 0.01 . 1 . . . . . 140 ALA HN . 27797 1 812 . 1 . 1 140 140 ALA HA H 1 4.095 0.01 . 1 . . . . . 140 ALA HA . 27797 1 813 . 1 . 1 140 140 ALA C C 13 172.585 0.02 . 1 . . . . . 140 ALA C . 27797 1 814 . 1 . 1 140 140 ALA CA C 13 53.912 0.02 . 1 . . . . . 140 ALA CA . 27797 1 815 . 1 . 1 140 140 ALA CB C 13 20.220 0.02 . 1 . . . . . 140 ALA CB . 27797 1 816 . 1 . 1 140 140 ALA N N 15 131.063 0.02 . 1 . . . . . 140 ALA N . 27797 1 stop_ save_